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Showing metabocard for 2-Methylcyclohexanone (HMDB0031539)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:57 UTC
Update Date2023-02-21 17:20:46 UTC
HMDB IDHMDB0031539
Secondary Accession Numbers
  • HMDB31539
Metabolite Identification
Common Name2-Methylcyclohexanone
Description2-Methylcyclohexanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-Methylcyclohexanone is a minty and peppermint tasting compound. Based on a literature review very few articles have been published on 2-Methylcyclohexanone.
Structure
Data?1677000046
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031539 (2-Methylcyclohexanone)


  Mrv0541 02241214222D          

  8  8  0  0  0  0            999 V2000
   -0.3299   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031539 (2-Methylcyclohexanone)

HMDB0031539
     RDKit          3D
2-Methylcyclohexanone
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.9980    0.7610    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    0.0295   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -1.2198    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.3924    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.1900    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.1159    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.0087   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.6938   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.1277    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    0.9068    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    1.6919   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.1447   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -2.0802   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -1.3668    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -2.0912    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -1.9473   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -0.0877    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -0.2915   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    1.7784   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.6979    0.8915 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
M  END
Download

3D SDF for HMDB0031539 (2-Methylcyclohexanone)


  Mrv0541 02241214222D          

  8  8  0  0  0  0            999 V2000
   -0.3299   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031539

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3

> <INCHI_KEY>
LFSAPCRASZRSKS-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.107652364668304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylcyclohexan-1-one

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.0311805430000005

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.406025237988107

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.82189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylcyclohexanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031539 (2-Methylcyclohexanone)

HMDB0031539
     RDKit          3D
2-Methylcyclohexanone
 20 20  0  0  0  0  0  0  0  0999 V2000
    1.9980    0.7610    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    0.0295   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -1.2198    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.3924    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.1900    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    1.1159    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.0087   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.6938   -1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.1277    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    0.9068    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    1.6919   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -0.1447   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -2.0802   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -1.3668    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -2.0912    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -1.9473   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -0.0877    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -0.2915   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    1.7784   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    1.6979    0.8915 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
M  END
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PDB for HMDB0031539 (2-Methylcyclohexanone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.616  -2.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.616  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.003   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.003   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.616   2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.616   1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.616   0.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.003  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0031539 (2-Methylcyclohexanone)

COMPND    HMDB0031539
HETATM    1  C1  UNL     1       1.998   0.761   0.312  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.017   0.030  -0.619  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.534  -1.220   0.001  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.928  -1.392   0.166  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.753  -0.190   0.419  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.179   1.116   0.006  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.052   1.009  -0.944  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.004   1.694  -1.955  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.903   0.128   0.464  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.527   0.907   1.308  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.306   1.692  -0.167  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.593  -0.145  -1.552  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.911  -2.080  -0.624  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.057  -1.367   0.974  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.091  -2.091   1.032  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.345  -1.947  -0.703  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.014  -0.088   1.512  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.756  -0.291  -0.074  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.945   1.778  -0.448  1.00  0.00           H  
HETATM   20  H12 UNL     1      -0.786   1.698   0.891  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    7   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8    8
END
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SMILES for HMDB0031539 (2-Methylcyclohexanone)

CC1CCCCC1=O
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INCHI for HMDB0031539 (2-Methylcyclohexanone)

InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-1-cyclohexanoneHMDB
alpha-MethylcyclohexanoneHMDB
FEMA 3946HMDB
O-MethylcyclohexanoneHMDB
tetrahydro-O-CresolHMDB
2-MethylcyclohexanoneMeSH
Chemical FormulaC7H12O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
IUPAC Name2-methylcyclohexan-1-one
Traditional Name2-methylcyclohexanone
CAS Registry Number583-60-8
SMILES
CC1CCCCC1=O
InChI Identifier
InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
InChI KeyLFSAPCRASZRSKS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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 Solubility6.4 g/LALOGPS
logP1.46ALOGPS
logP2.03ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.82 m³·mol⁻¹ChemAxon
Polarizability13.11 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]+123.90731661259
DarkChem[M-H]-117.55931661259
DeepCCS[M+H]+133.61130932474
DeepCCS[M-H]-131.11430932474
DeepCCS[M-2H]-167.47530932474
DeepCCS[M+Na]+142.09930932474
AllCCS[M+H]+123.432859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.332859911
AllCCS[M-H]-126.132859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-131.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylcyclohexanoneCC1CCCCC1=O1304.0Standard polar33892256
2-MethylcyclohexanoneCC1CCCCC1=O894.9Standard non polar33892256
2-MethylcyclohexanoneCC1CCCCC1=O953.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylcyclohexanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)CCCC11155.6Semi standard non polar33892256
2-Methylcyclohexanone,1TMS,isomer #1CC1=C(O[Si](C)(C)C)CCCC11165.2Standard non polar33892256
2-Methylcyclohexanone,1TMS,isomer #2CC1CCCC=C1O[Si](C)(C)C1125.0Semi standard non polar33892256
2-Methylcyclohexanone,1TMS,isomer #2CC1CCCC=C1O[Si](C)(C)C1165.8Standard non polar33892256
2-Methylcyclohexanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC11412.8Semi standard non polar33892256
2-Methylcyclohexanone,1TBDMS,isomer #1CC1=C(O[Si](C)(C)C(C)(C)C)CCCC11351.9Standard non polar33892256
2-Methylcyclohexanone,1TBDMS,isomer #2CC1CCCC=C1O[Si](C)(C)C(C)(C)C1359.0Semi standard non polar33892256
2-Methylcyclohexanone,1TBDMS,isomer #2CC1CCCC=C1O[Si](C)(C)C(C)(C)C1292.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylcyclohexanone EI-B (Non-derivatized)splash10-066r-9000000000-104dcb17b6045eaae29f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylcyclohexanone EI-B (Non-derivatized)splash10-066r-9100000000-72692ff8e12de3c934c72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylcyclohexanone EI-B (Non-derivatized)splash10-014l-9000000000-583da36651420dac2bf92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylcyclohexanone EI-B (Non-derivatized)splash10-066r-9000000000-104dcb17b6045eaae29f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylcyclohexanone EI-B (Non-derivatized)splash10-066r-9100000000-72692ff8e12de3c934c72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylcyclohexanone EI-B (Non-derivatized)splash10-014l-9000000000-583da36651420dac2bf92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylcyclohexanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-05x3-9000000000-2584cebf28fa2104c9392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylcyclohexanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylcyclohexanone 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-Methylcyclohexanone 10V, Positive-QTOFsplash10-03di-3900000000-2f0f87052a8d12a452c02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 20V, Positive-QTOFsplash10-03di-9500000000-220d09454fbca20174792016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 40V, Positive-QTOFsplash10-1003-9000000000-61b8258c3df2940e8c282016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 10V, Negative-QTOFsplash10-03di-0900000000-4b26ed68c1b5bbe247ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 20V, Negative-QTOFsplash10-03di-1900000000-a6ac079a64f3468982352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 40V, Negative-QTOFsplash10-05ng-9000000000-c8a37d59e8f4d4a4b9022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 10V, Positive-QTOFsplash10-01ot-9100000000-7739e9aa6c6de0614d8b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 20V, Positive-QTOFsplash10-05mn-9000000000-0b817ef0aaacc8023c3a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 40V, Positive-QTOFsplash10-0ar0-9000000000-47b587532893399982922021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 10V, Negative-QTOFsplash10-03di-0900000000-cc1b76045a872ef7ae942021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 20V, Negative-QTOFsplash10-03di-1900000000-dd6a94a4dd3cdd83eb992021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylcyclohexanone 40V, Negative-QTOFsplash10-0a4l-9600000000-81dd58c57e289d168d1b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB008147
KNApSAcK IDNot Available
Chemspider ID10939
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11419
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .