Hmdb loader

Showing metabocard for 2-Methyl-3-hexanone (HMDB0061896)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:50 UTC
Update Date2023-02-21 17:30:33 UTC
HMDB IDHMDB0061896
Secondary Accession Numbers
  • HMDB61896
Metabolite Identification
Common Name2-Methyl-3-hexanone
Description2-Methyl-3-hexanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 2-Methyl-3-hexanone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000633
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061896 (2-Methyl-3-hexanone)


  Mrv0541 10081412342D          

  8  7  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
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    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
   -0.4125   -0.7145    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
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0061896 (2-Methyl-3-hexanone)

HMDB0061896
     RDKit          3D
2-Methyl-3-hexanone
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.2414    0.2043   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.4487    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.0319   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -0.5828   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -1.5136   -1.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -0.0737    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -0.8735   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3819   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.2622   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -0.3170   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.0742    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.5356    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -0.1658    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.2317   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.1344   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.1324    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.3385   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.8326   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -1.0735    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    2.0471   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.6215    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    1.3617   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for HMDB0061896 (2-Methyl-3-hexanone)


  Mrv0541 10081412342D          

  8  7  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
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    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
   -0.4125   -0.7145    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
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061896

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
HIGGFWFRAWSMBR-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.966590582056241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhexan-3-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.494906445666667

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.400760769456163

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.624100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-hexanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061896 (2-Methyl-3-hexanone)

HMDB0061896
     RDKit          3D
2-Methyl-3-hexanone
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.2414    0.2043   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.4487    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.0319   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -0.5828   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097   -1.5136   -1.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -0.0737    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -0.8735   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3819   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.2622   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -0.3170   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.0742    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.5356    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -0.1658    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.2317   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.1344   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.1324    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.3385   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.8326   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -1.0735    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    2.0471   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.6215    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    1.3617   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

PDB for HMDB0061896 (2-Methyl-3-hexanone)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   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       0.564   0.976   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    1    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2    3    7                                                  
CONECT    7    5    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0061896 (2-Methyl-3-hexanone)

COMPND    HMDB0061896
HETATM    1  C1  UNL     1       3.241   0.204  -0.199  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.885  -0.449   0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.938   0.032  -1.043  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.409  -0.583  -0.914  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.710  -1.514  -1.630  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.370  -0.074   0.067  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.657  -0.874  -0.013  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.757   1.382  -0.178  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.080   1.262  -0.422  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.731  -0.317  -1.060  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.890   0.074   0.694  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.053  -1.536   0.016  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.508  -0.166   1.049  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.417  -0.232  -2.019  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.916   1.134  -1.033  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.996  -0.132   1.122  1.00  0.00           H  
HETATM   17  H9  UNL     1      -3.465  -0.338  -0.541  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.524  -1.833  -0.581  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.038  -1.073   1.008  1.00  0.00           H  
HETATM   20  H12 UNL     1      -0.895   2.047  -0.201  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.513   1.621   0.613  1.00  0.00           H  
HETATM   22  H14 UNL     1      -2.325   1.362  -1.139  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8   20   21   22
END
Download

SMILES for HMDB0061896 (2-Methyl-3-hexanone)

CCCC(=O)C(C)C
Download

INCHI for HMDB0061896 (2-Methyl-3-hexanone)

InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name2-methylhexan-3-one
Traditional Name2-methyl-3-hexanone
CAS Registry NumberNot Available
SMILES
CCCC(=O)C(C)C
InChI Identifier
InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3
InChI KeyHIGGFWFRAWSMBR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility5.68 g/LALOGPS
logP2ALOGPS
logP2.49ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.62 m³·mol⁻¹ChemAxon
Polarizability13.97 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
DarkChem[M+H]+125.8431661259
DarkChem[M-H]-120.55331661259
DeepCCS[M+H]+129.39530932474
DeepCCS[M-H]-127.16830932474
DeepCCS[M-2H]-163.35930932474
DeepCCS[M+Na]+138.09430932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.832859911
AllCCS[M+NH4]+132.032859911
AllCCS[M+Na]+133.232859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-138.832859911

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, 2022.3.95 minutes32390414
Predicted by Siyang on May 30, 202215.3377 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.29 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1981.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid577.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid203.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid365.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid239.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid613.7 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 Acid647.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)113.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1179.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid434.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1346.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate452.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA502.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water29.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-hexanoneCCCC(=O)C(C)C1129.0Standard polar33892256
2-Methyl-3-hexanoneCCCC(=O)C(C)C805.8Standard non polar33892256
2-Methyl-3-hexanoneCCCC(=O)C(C)C828.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-hexanone,1TMS,isomer #1CCCC(O[Si](C)(C)C)=C(C)C1064.6Semi standard non polar33892256
2-Methyl-3-hexanone,1TMS,isomer #1CCCC(O[Si](C)(C)C)=C(C)C1009.8Standard non polar33892256
2-Methyl-3-hexanone,1TMS,isomer #1CCCC(O[Si](C)(C)C)=C(C)C1047.6Standard polar33892256
2-Methyl-3-hexanone,1TMS,isomer #2CCC=C(O[Si](C)(C)C)C(C)C1029.5Semi standard non polar33892256
2-Methyl-3-hexanone,1TMS,isomer #2CCC=C(O[Si](C)(C)C)C(C)C976.9Standard non polar33892256
2-Methyl-3-hexanone,1TMS,isomer #2CCC=C(O[Si](C)(C)C)C(C)C1047.9Standard polar33892256
2-Methyl-3-hexanone,1TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(C)C1278.5Semi standard non polar33892256
2-Methyl-3-hexanone,1TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(C)C1206.5Standard non polar33892256
2-Methyl-3-hexanone,1TBDMS,isomer #1CCCC(O[Si](C)(C)C(C)(C)C)=C(C)C1245.0Standard polar33892256
2-Methyl-3-hexanone,1TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(C)C1236.9Semi standard non polar33892256
2-Methyl-3-hexanone,1TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(C)C1191.9Standard non polar33892256
2-Methyl-3-hexanone,1TBDMS,isomer #2CCC=C(O[Si](C)(C)C(C)(C)C)C(C)C1238.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-hexanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-833bdecae48d0f3b1c572017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-hexanone 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 - 2-Methyl-3-hexanone 10V, Positive-QTOFsplash10-014i-4900000000-558aa97324f4265a22962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 20V, Positive-QTOFsplash10-00di-9200000000-f13decb942509f88d1102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 40V, Positive-QTOFsplash10-0596-9000000000-444bd08e37b8d33223032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 10V, Negative-QTOFsplash10-03di-1900000000-8bb0acc3af5af6f6165b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 20V, Negative-QTOFsplash10-03di-6900000000-1f1ee6aa65f212bcb7202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 40V, Negative-QTOFsplash10-01c0-9000000000-b736e3891021ef45ef872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 10V, Positive-QTOFsplash10-0aos-9000000000-1675947f0bd3b3f778ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 20V, Positive-QTOFsplash10-053r-9000000000-357f5165ed76ae5a0cda2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 40V, Positive-QTOFsplash10-0006-9000000000-9df076ce65febaabacf82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 10V, Negative-QTOFsplash10-03di-0900000000-87ba7764343ecec4c93f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 20V, Negative-QTOFsplash10-03xs-9500000000-86d0873c41af22b863aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hexanone 40V, Negative-QTOFsplash10-00kf-9000000000-e99a965d424077c1451e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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 LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23847
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 References
  1. Patil VR, Donde KJ, Jadhav SB, Malve SP: Synthesis and antimicrobial activity of 3-hydroxyimino-5-methyl-2-hexanone(HIMH) and its dioxime derivative. Acta Pol Pharm. 2002 May-Jun;59(3):223-5. [PubMed:12230250 ]
  2. Donde KJ, Patil VR, Utekar SS, Malve SP: Synthesis, structural characterization and antimicrobial studies of hydrazone derivatives of 3-hydroxyimino-5-methyl-2-hexanone. Acta Pol Pharm. 2002 Jul-Aug;59(4):291-3. [PubMed:12403304 ]
  3. Kaiser EW, Wallington TJ: Rate constants for the reaction of cl with a series of C4 to C6 ketones using the relative rate method. J Phys Chem A. 2007 Oct 25;111(42):10667-70. Epub 2007 Oct 3. [PubMed:17914780 ]
  4. Tamura H, Fujita A, Steinhaus M, Takahisa E, Watanabe H, Schieberle P: Assessment of the aroma impact of major odor-active thiols in pan-roasted white sesame seeds by calculation of odor activity values. J Agric Food Chem. 2011 Sep 28;59(18):10211-8. doi: 10.1021/jf202183y. Epub 2011 Aug 23. [PubMed:21815692 ]
  5. Pierre-Alain Blanc, 'Oxime as perfuming ingredient.' U.S. Patent US20030069167, issued April 10, 2003. [Link]
  6. Lloyd Berg, Zuyin Yang, 'Separation of methylene chloride from the lower formates by extractive distillation.' U.S. Patent US5094724, issued June, 1980. [Link]
  7. Pierre-Alain Blanc, Piero Fantini, Peter Fankhauser, 'Oxime as perfuming ingredient.' U.S. Patent US06872697, issued March 29, 2005. [Link]
  8. Peter E. A. Teal, Hans T. Alborn, Paul W. Sternberg, Jagan Srinivasan, Arthur S. Edison, Fatma Kaplan, Frank C. Schroeder, 'Ascarosides as nematode sex pheromones.' U.S. Patent US08318146, issued November 27, 2012. [Link]