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Showing metabocard for Methyl benzoate (HMDB0033968)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:32 UTC
Update Date2023-02-21 17:23:49 UTC
HMDB IDHMDB0033968
Secondary Accession Numbers
  • HMDB33968
Metabolite Identification
Common NameMethyl benzoate
DescriptionMethyl benzoate is an ester with the chemical formula C6H5COOCH3. It is formed by the condensation of methanol and benzoic acid. It is a colorless to slightly yellow liquid that is insoluble with water, but miscible with most organic solvents. Methyl benzoate is found in allspice. Methyl benzoate is present in various flower oils, banana, cherry, pimento berry, ceriman (Monstera deliciosa), clove bud and stem, mustard, coffee, black tea, dill, starfruit and cherimoya (Annona cherimola). Methyl benzoate is used in flavourings. It is one of many compounds that is attractive to males of various species of orchid bees, who apparently gather the chemical to synthesize pheromones; it is commonly used as bait to attract and collect these bees for study.
Structure
Data?1677000229
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033968 (Methyl benzoate)


  Mrv1652304162017242D          

 10 10  0  0  0  0            999 V2000
   -2.7341    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0033968 (Methyl benzoate)

HMDB0033968
     RDKit          3D
Methyl benzoate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4515    0.2898    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.4268    0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.4237   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -1.3490   -0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.2073   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -1.0526   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.8554   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.1789   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    1.0358    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.8235    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    1.2127    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.5868    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.2005   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -1.8588   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -1.4822   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.3390   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.8538    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    1.4550    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0033968 (Methyl benzoate)


  Mrv1652304162017242D          

 10 10  0  0  0  0            999 V2000
   -2.7341    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033968

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
QPJVMBTYPHYUOC-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.152163359144234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl benzoate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.9767227799999998

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.883125145277917

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.0833

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033968 (Methyl benzoate)

HMDB0033968
     RDKit          3D
Methyl benzoate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4515    0.2898    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.4268    0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.4237   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -1.3490   -0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.2073   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -1.0526   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -0.8554   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.1789   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    1.0358    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.8235    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    1.2127    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.5868    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.2005   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -1.8588   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -1.4822   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.3390   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    1.8538    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    1.4550    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0033968 (Methyl benzoate)

HEADER    PROTEIN                                 16-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-20         0                                  
HETATM    1  C   UNK     0      -5.104   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.437   2.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.771   1.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.771  -0.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.438  -0.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.104  -0.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.770   2.103   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.436   1.333   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.103   2.103   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.770   3.643   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0033968 (Methyl benzoate)

COMPND    HMDB0033968
HETATM    1  C1  UNL     1       3.451   0.290   0.550  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.045   0.427   0.524  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.216  -0.424  -0.200  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.752  -1.349  -0.854  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.224  -0.207  -0.169  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.040  -1.053  -0.887  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.403  -0.855  -0.863  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.952   0.179  -0.128  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.152   1.036   0.598  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.768   0.824   0.565  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.905   1.213   0.940  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.787  -0.587   1.128  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.768   0.200  -0.525  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.614  -1.859  -1.461  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.105  -1.482  -1.405  1.00  0.00           H  
HETATM   16  H6  UNL     1      -4.031   0.339  -0.106  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.554   1.854   1.183  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.080   1.455   1.109  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0033968 (Methyl benzoate)

COC(=O)C1=CC=CC=C1
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INCHI for HMDB0033968 (Methyl benzoate)

InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Benzoic acid, methyl esterChEBI
Methyl benzenecarboxylateChEBI
Benzoate, methyl esterGenerator
Methyl benzenecarboxylic acidGenerator
Methyl benzoic acidGenerator
Benzoic acid methyl esterHMDB
CloriusHMDB
Methyl ester OF benzoic acidHMDB
MethylbenzoateHMDB
Niobe oilHMDB
Oil OF niobeHMDB
Oniobe oilHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Namemethyl benzoate
Traditional Namemethyl benzoate
CAS Registry Number93-58-3
SMILES
COC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyQPJVMBTYPHYUOC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-12.3 °CNot Available
Boiling Point198.00 to 199.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.1 mg/mL at 20 °CNot Available
LogP2.12Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.75 g/LALOGPS
logP1.98ALOGPS
logP1.98ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.08 m³·mol⁻¹ChemAxon
Polarizability14.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.36631661259
DarkChem[M-H]-126.44731661259
DeepCCS[M+H]+126.80130932474
DeepCCS[M-H]-123.09530932474
DeepCCS[M-2H]-160.51530932474
DeepCCS[M+Na]+135.88430932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-125.932859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-129.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.69 minutes32390414
Predicted by Siyang on May 30, 202213.8167 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2065.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid500.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid332.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid539.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid622.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)126.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1162.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid429.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1199.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid463.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate482.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA403.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water85.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl benzoateCOC(=O)C1=CC=CC=C11746.3Standard polar33892256
Methyl benzoateCOC(=O)C1=CC=CC=C11057.5Standard non polar33892256
Methyl benzoateCOC(=O)C1=CC=CC=C11130.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a4i-3900000000-c8e85f0df98caa46623c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a6r-8900000000-6fca5a5a67e554be13102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a6r-6900000000-e50a4550fe1c8b263d812017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a4i-5900000000-4dfb5ac01f5d5f7d5ce72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-056r-9700000000-798ac6947aeb7428e12c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a4i-2900000000-158c47203ae5a78de7f12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate CI-B (Non-derivatized)splash10-0a4r-2900000000-0d27c93c06f2d27bed8a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a6r-9800000000-898ce08cbfefd77e3d382017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a4i-3900000000-c8e85f0df98caa46623c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a6r-8900000000-6fca5a5a67e554be13102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a6r-6900000000-e50a4550fe1c8b263d812018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a4i-5900000000-4dfb5ac01f5d5f7d5ce72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-056r-9700000000-798ac6947aeb7428e12c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a4i-2900000000-158c47203ae5a78de7f12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate CI-B (Non-derivatized)splash10-0a4r-2900000000-0d27c93c06f2d27bed8a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl benzoate EI-B (Non-derivatized)splash10-0a6r-9800000000-898ce08cbfefd77e3d382018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl benzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-7d64ee136952451331fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl benzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a6r-8900000000-5d1c26e3ea8cfe4bbf7a2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 0V, positive-QTOFsplash10-000i-0900000000-02cf79e13cdff713bc942020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 1V, positive-QTOFsplash10-000i-1900000000-46dc65ea3c3453f397af2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 1V, positive-QTOFsplash10-000i-2900000000-6d10d7854ba3eaad38212020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 1V, positive-QTOFsplash10-000i-4900000000-dd1ab327a94aea1ffffa2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 2V, positive-QTOFsplash10-000l-6900000000-b3d27912765863a6a3c72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 2V, positive-QTOFsplash10-000f-9800000000-6c6f95335e5013f735902020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 2V, positive-QTOFsplash10-000f-9600000000-54956ed69705859e37452020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 3V, positive-QTOFsplash10-0006-9600000000-5cf0973d1485464fcbae2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 3V, positive-QTOFsplash10-052f-9500000000-25ce0de1ba6505aa3ea22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 4V, positive-QTOFsplash10-052f-9600000000-3864e43e7b74477d4d4c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 5V, positive-QTOFsplash10-0a4l-9600000000-8e38a89eae04d5e7984a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 6V, positive-QTOFsplash10-0a6u-9500000000-43fd82a420b27b47fd7a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl benzoate Orbitrap 8V, positive-QTOFsplash10-0a6s-9300000000-1d4f1e2d18e973fa4f402020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 10V, Positive-QTOFsplash10-000i-0900000000-b622c6657d31c63baa3b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 20V, Positive-QTOFsplash10-000i-0900000000-a35e742379455d840bbf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 40V, Positive-QTOFsplash10-0zfr-9500000000-040b49ccf596cdcb31582015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 10V, Negative-QTOFsplash10-000i-0900000000-04580a55e21379539e0c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 20V, Negative-QTOFsplash10-000i-0900000000-8a2984d01220ab172bdf2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 40V, Negative-QTOFsplash10-0a4r-4900000000-6ccc7e9d5518bff712722015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 10V, Positive-QTOFsplash10-000i-0900000000-b622c6657d31c63baa3b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 20V, Positive-QTOFsplash10-000i-0900000000-a35e742379455d840bbf2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 40V, Positive-QTOFsplash10-0zfr-9500000000-040b49ccf596cdcb31582015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 10V, Negative-QTOFsplash10-000i-0900000000-04580a55e21379539e0c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 20V, Negative-QTOFsplash10-000i-0900000000-8a2984d01220ab172bdf2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl benzoate 40V, Negative-QTOFsplash10-0a4r-4900000000-6ccc7e9d5518bff712722015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012198
KNApSAcK IDC00007546
Chemspider ID6883
KEGG Compound IDNot Available
BioCyc IDCPD-6441
BiGG IDNot Available
Wikipedia LinkMethyl_benzoate
METLIN IDNot Available
PubChem Compound7150
PDB IDNot Available
ChEBI ID72775
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015012
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .