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Showing metabocard for 3-Hydroxy-5-methyl-2-hexanone (HMDB0303235)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:24:09 UTC
Update Date2021-09-24 00:24:09 UTC
HMDB IDHMDB0303235
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxy-5-methyl-2-hexanone
Description3-hydroxy-5-methylhexan-2-one belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Based on a literature review very few articles have been published on 3-hydroxy-5-methylhexan-2-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303235 (3-Hydroxy-5-methyl-2-hexanone)


  Mrv1533007151515362D          

  9  8  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0303235 (3-Hydroxy-5-methyl-2-hexanone)

HMDB0303235
     RDKit          3D
3-Hydroxy-5-methyl-2-hexanone
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.0803    0.1109    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.4800    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    0.9587    1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    0.3031   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.2010   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.6082   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.2008    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -1.2503    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.1233    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.5072   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.4218    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.0825    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.2883   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.4009   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.8985   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.5874   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.2012    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -1.1196   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -2.2536    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -0.9375    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.1587   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    1.3109    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    1.9698    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0303235 (3-Hydroxy-5-methyl-2-hexanone)


  Mrv1533007151515362D          

  9  8  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303235

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3

> <INCHI_KEY>
LZDPYURTPRCDJG-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.187

> <EXACT_MASS>
130.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.911664521705328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-methylhexan-2-one

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.1119061610000003

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.800977925765956

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.410814496438778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.493878100628077

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
36.0645

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-methylhexan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303235 (3-Hydroxy-5-methyl-2-hexanone)

HMDB0303235
     RDKit          3D
3-Hydroxy-5-methyl-2-hexanone
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.0803    0.1109    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.4800    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    0.9587    1.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    0.3031   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.2010   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.6082   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.2008    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -1.2503    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    1.1233    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.5072   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.4218    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.0825    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.2883   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.4009   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.8985   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.5874   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.2012    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -1.1196   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -2.2536    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -0.9375    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.1587   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    1.3109    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234    1.9698    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0303235 (3-Hydroxy-5-methyl-2-hexanone)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    5    7                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    7    8                                                  
CONECT    7    4    6    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0303235 (3-Hydroxy-5-methyl-2-hexanone)

COMPND    HMDB0303235
HETATM    1  C1  UNL     1       3.080   0.111   0.766  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.655   0.480   0.567  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.055   0.959   1.507  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.917   0.303  -0.703  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.806  -0.201  -1.668  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.257  -0.608  -0.590  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.319  -0.201   0.369  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.425  -1.250   0.330  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.943   1.123   0.093  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.439  -0.507  -0.079  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.187  -0.422   1.743  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.650   1.082   0.810  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.557   1.288  -1.066  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.551   0.401  -1.821  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.674  -0.898  -1.581  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.155  -1.587  -0.194  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.912  -0.201   1.401  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.919  -1.120  -0.673  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.017  -2.254   0.477  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.166  -0.938   1.091  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.501   1.159  -0.859  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.697   1.311   0.897  1.00  0.00           H  
HETATM   23  H14 UNL     1      -1.223   1.970   0.167  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    6   13
CONECT    5   14
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0303235 (3-Hydroxy-5-methyl-2-hexanone)

CC(C)CC(O)C(C)=O
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INCHI for HMDB0303235 (3-Hydroxy-5-methyl-2-hexanone)

InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14O2
Average Molecular Weight130.187
Monoisotopic Molecular Weight130.099379691
IUPAC Name3-hydroxy-5-methylhexan-2-one
Traditional Name3-hydroxy-5-methylhexan-2-one
CAS Registry NumberNot Available
SMILES
CC(C)CC(O)C(C)=O
InChI Identifier
InChI=1S/C7H14O2/c1-5(2)4-7(9)6(3)8/h5,7,9H,4H2,1-3H3
InChI KeyLZDPYURTPRCDJG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAcyloins
Alternative Parents
Substituents
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.64ALOGPS
logP1.11ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)13.41ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.06 m³·mol⁻¹ChemAxon
Polarizability14.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+131.40832859911
AllCCS[M+H-H2O]+127.28532859911
AllCCS[M+Na]+136.35832859911
AllCCS[M+NH4]+135.2532859911
AllCCS[M-H]-131.76732859911
AllCCS[M+Na-2H]-134.60832859911
AllCCS[M+HCOO]-137.77532859911
DeepCCS[M+H]+136.12930932474
DeepCCS[M-H]-134.02830932474
DeepCCS[M-2H]-170.14930932474
DeepCCS[M+Na]+144.94530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.8765 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.35 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1446.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid299.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid110.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid59.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid314.6 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 Acid363.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)86.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid704.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid285.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1000.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid224.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid257.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate390.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA255.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water86.0 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-5-methyl-2-hexanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(CC(C)C)O[Si](C)(C)C1270.7Semi standard non polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(CC(C)C)O[Si](C)(C)C1263.0Standard non polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TMS,isomer #1CC(O[Si](C)(C)C)=C(CC(C)C)O[Si](C)(C)C1164.5Standard polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C1209.9Semi standard non polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C1237.5Standard non polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TMS,isomer #2C=C(O[Si](C)(C)C)C(CC(C)C)O[Si](C)(C)C1189.3Standard polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(CC(C)C)O[Si](C)(C)C(C)(C)C1716.6Semi standard non polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(CC(C)C)O[Si](C)(C)C(C)(C)C1675.0Standard non polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(CC(C)C)O[Si](C)(C)C(C)(C)C1523.2Standard polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)O[Si](C)(C)C(C)(C)C1617.6Semi standard non polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)O[Si](C)(C)C(C)(C)C1660.4Standard non polar33892256
3-Hydroxy-5-methyl-2-hexanone,2TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(CC(C)C)O[Si](C)(C)C(C)(C)C1533.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 10V, Positive-QTOFsplash10-01q9-2900000000-92bad833f5787e3fe6c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 20V, Positive-QTOFsplash10-0bt9-9400000000-17df8a97d989683047792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 40V, Positive-QTOFsplash10-0a4i-9000000000-c1f68aaa043666a0d7782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 10V, Negative-QTOFsplash10-004i-2900000000-0a82f353d6acd91f91352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 20V, Negative-QTOFsplash10-0adr-9200000000-6a84f05f52f3ab54c2432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 40V, Negative-QTOFsplash10-0ab9-9000000000-231755735f8a60a4e1262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 10V, Positive-QTOFsplash10-014r-9100000000-0f5f0d3661f557181e962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 20V, Positive-QTOFsplash10-0006-9000000000-2118e1c6f77ca88c74a12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 40V, Positive-QTOFsplash10-0006-9000000000-f7b9c9aa55e897e6f6a72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 10V, Negative-QTOFsplash10-004i-2900000000-6141a0d0cdc7663648f82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 20V, Negative-QTOFsplash10-0006-9100000000-083c8039321414d39e2b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-5-methyl-2-hexanone 40V, Negative-QTOFsplash10-0006-9000000000-101823627462706152152021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB009604
KNApSAcK IDNot Available
Chemspider ID9990043
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11815386
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available