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Showing metabocard for 4-Methylbenzyl alcohol (HMDB0041609)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:06 UTC
Update Date2023-02-21 17:28:53 UTC
HMDB IDHMDB0041609
Secondary Accession Numbers
  • HMDB41609
Metabolite Identification
Common Name4-Methylbenzyl alcohol
Description4-Methylbenzyl alcohol, also known as alpha-hydroxy-p-xylene or 4-tolylcarbinol, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 4-Methylbenzyl alcohol exists in all living organisms, ranging from bacteria to humans. 4-Methylbenzyl alcohol is a mild and floral tasting compound. 4-Methylbenzyl alcohol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 4-Methylbenzyl alcohol.
Structure
Data?1677000533
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041609 (4-Methylbenzyl alcohol)


  Mrv1652307201900092D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0041609 (4-Methylbenzyl alcohol)

HMDB0041609
     RDKit          3D
4-Methylbenzyl alcohol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.1073   -0.1122   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.0146   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.1515   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.2580   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    0.1890    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.3182    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.8514    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.9859    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.0665    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -0.8712    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.5297   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    0.8621    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    2.0082   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    2.1597   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    1.1171    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.6294   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.4544   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.8276    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -1.9796    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0041609 (4-Methylbenzyl alcohol)


  Mrv1652307201900092D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041609

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

> <INCHI_KEY>
KMTDMTZBNYGUNX-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.167

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.057707504919842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-methylphenyl)methanol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.7193174379999998

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.059817231466234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7726359429566694

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.9151

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylbenzyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041609 (4-Methylbenzyl alcohol)

HMDB0041609
     RDKit          3D
4-Methylbenzyl alcohol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.1073   -0.1122   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.0146   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.1515   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.2580   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    0.1890    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.3182    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.8514    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -0.9859    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.0665    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -0.8712    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -0.5297   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    0.8621    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    2.0082   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    2.1597   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    1.1171    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.6294   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -1.4544   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -1.8276    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -1.9796    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0041609 (4-Methylbenzyl alcohol)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    8    9                                                       
CONECT    7    1    2    3                                                  
CONECT    8    4    5    6                                                  
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041609 (4-Methylbenzyl alcohol)

COMPND    HMDB0041609
HETATM    1  C1  UNL     1      -3.107  -0.112  -0.124  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.624  -0.015  -0.059  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.974   1.152  -0.406  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.412   1.258  -0.350  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.183   0.189   0.058  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.675   0.318   0.113  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.247  -0.851   0.542  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.547  -0.986   0.409  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.830  -1.066   0.345  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.396  -0.871   0.648  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.405  -0.530  -1.098  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.549   0.862   0.104  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.558   2.008  -0.730  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.931   2.160  -0.617  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.976   1.117   0.851  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.092   0.629  -0.855  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.541  -1.454  -0.178  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.165  -1.828   0.731  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.324  -1.980   0.617  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6    8
CONECT    6    7   15   16
CONECT    7   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0041609 (4-Methylbenzyl alcohol)

CC1=CC=C(CO)C=C1
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INCHI for HMDB0041609 (4-Methylbenzyl alcohol)

InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(Hydroxymethyl)tolueneChEBI
4-TolylcarbinolChEBI
alpha-Hydroxy-p-xyleneChEBI
p-Methylbenzyl alcoholChEBI
p-Tolyl alcoholChEBI
p-TolylcarbinolChEBI
a-Hydroxy-p-xyleneGenerator
Α-hydroxy-p-xyleneGenerator
1-Hydroxymethyl-4-methylbenzeneHMDB
4-Methylbenzenemethanol, 9ciHMDB
P-TolylmethanolHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.167
Monoisotopic Molecular Weight122.073164942
IUPAC Name(4-methylphenyl)methanol
Traditional Name4-methylbenzyl alcohol
CAS Registry Number589-18-4
SMILES
CC1=CC=C(CO)C=C1
InChI Identifier
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
InChI KeyKMTDMTZBNYGUNX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl alcohols
Direct ParentBenzyl alcohols
Alternative Parents
Substituents
  • Benzyl alcohol
  • Toluene
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 - 62 °CNot Available
Boiling Point217.00 to 218.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7710 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP1.580The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.77 g/LALOGPS
logP1.54ALOGPS
logP1.72ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)15.06ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.92 m³·mol⁻¹ChemAxon
Polarizability14.06 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]+125.831661259
DarkChem[M-H]-122.0531661259
DeepCCS[M+H]+129.84130932474
DeepCCS[M-H]-126.01530932474
DeepCCS[M-2H]-163.23330932474
DeepCCS[M+Na]+138.64930932474
AllCCS[M+H]+123.132859911
AllCCS[M+H-H2O]+118.232859911
AllCCS[M+NH4]+127.732859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-126.932859911
AllCCS[M+HCOO]-129.232859911

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, 2022.3.85 minutes32390414
Predicted by Siyang on May 30, 202212.4955 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.24 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid37.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1587.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid441.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid161.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid285.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid196.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid499.3 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 Acid519.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)189.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1064.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid417.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1236.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate451.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA302.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water76.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methylbenzyl alcoholCC1=CC=C(CO)C=C11926.2Standard polar33892256
4-Methylbenzyl alcoholCC1=CC=C(CO)C=C11098.2Standard non polar33892256
4-Methylbenzyl alcoholCC1=CC=C(CO)C=C11131.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylbenzyl alcohol,1TMS,isomer #1CC1=CC=C(CO[Si](C)(C)C)C=C11255.8Semi standard non polar33892256
4-Methylbenzyl alcohol,1TBDMS,isomer #1CC1=CC=C(CO[Si](C)(C)C(C)(C)C)C=C11473.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzyl alcohol EI-B (Non-derivatized)splash10-0adl-9700000000-b8f40122b485bec634a92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzyl alcohol EI-B (Non-derivatized)splash10-05dl-9600000000-717c741d4054d456793c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-053r-1900000000-bf7a196f7ef7fde41f612017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzyl alcohol EI-B (Non-derivatized)splash10-0adl-9700000000-b8f40122b485bec634a92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzyl alcohol EI-B (Non-derivatized)splash10-05dl-9600000000-717c741d4054d456793c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzyl alcohol GC-EI-TOF (Non-derivatized)splash10-053r-1900000000-bf7a196f7ef7fde41f612018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9600000000-5ff2321bddd7b1d647222017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-05i0-9600000000-3729c7184885e7d6191f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 10V, Positive-QTOFsplash10-05fr-0900000000-0bf78dfae2e3b616e33d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 20V, Positive-QTOFsplash10-0a4i-0900000000-b483d009c9275951c50d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 40V, Positive-QTOFsplash10-0a6r-8900000000-f48032a24cffaeae32d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 10V, Negative-QTOFsplash10-00di-1900000000-ae669340376e7e9f1efb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 20V, Negative-QTOFsplash10-00dl-5900000000-e3bdb4ad0c2979d4da8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 40V, Negative-QTOFsplash10-0006-9100000000-0d5fbe57cd70797b07472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 10V, Positive-QTOFsplash10-0596-7900000000-87c784796f51a806f8012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 20V, Positive-QTOFsplash10-056u-9200000000-d6e667c9b3f3e312a7c42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 40V, Positive-QTOFsplash10-004l-9200000000-acf09eb5f78f3653b1892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 10V, Negative-QTOFsplash10-00dl-8900000000-a5741058e903f6540a472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 20V, Negative-QTOFsplash10-0ukc-2900000000-fba3ff6e2b99bff0bd082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzyl alcohol 40V, Negative-QTOFsplash10-0f6x-9500000000-d517910621167f7961832021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB021764
KNApSAcK IDNot Available
Chemspider ID11021
KEGG Compound IDC06757
BioCyc ID4-METHYLBENZYL-ALCOHOL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11505
PDB IDNot Available
ChEBI ID1895
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1051051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .