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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:56 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031538
Secondary Accession Numbers
  • HMDB31538
Metabolite Identification
Common Name3-Methylcyclohexanol
Description3-Methylcyclohexanol, also known as hexahydro-m-cresol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Based on a literature review a small amount of articles have been published on 3-Methylcyclohexanol.
Structure
Data?1563862138
Synonyms
ValueSource
3-Methyl-cis-cyclohexanolHMDB
3-Methyl-cyclohexanolHMDB
3-Methyl-trans-cyclohexanolHMDB
3-Methylcyclohexanol, mixed isomersHMDB
3-Methylcyclohexanol, mixture OF cis and transHMDB
3-Methylcyclohexanol,camp tHMDB
cis-3-METHYLCYCLOHEXANOLHMDB
Hexahydro-m-cresolHMDB
m-Methyl-cyclohexanolHMDB
m-MethylcyclohexanolHMDB
trans-3-METHYLCYCLOHEXANOLHMDB
3-Methylcyclohexanol, (1R-cis)-isomerHMDB
3-Methylcyclohexanol, (1R-trans)-isomerHMDB
3-Methylcyclohexanol, trans-isomerHMDB
3-Methylcyclohexanol, cis-isomerHMDB
3-Methylcyclohexanol, (trans-(+-))-isomerHMDB
3-Methylcyclohexanol, (cis-(+-))-isomerHMDB
3-Methylcyclohexanol, (1S-cis)-isomerHMDB
3-MethylcyclohexanolMeSH
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name3-methylcyclohexan-1-ol
Traditional Name3-methylcyclohexanol
CAS Registry Number591-23-1
SMILES
CC1CCCC(O)C1
InChI Identifier
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
InChI KeyHTSABYAWKQAHBT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point162.00 to 164.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5990 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.818 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.84 g/LALOGPS
logP1.88ALOGPS
logP1.57ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)18.41ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.82 m³·mol⁻¹ChemAxon
Polarizability13.9 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]+124.78631661259
DarkChem[M-H]-119.87131661259
DeepCCS[M+H]+132.04630932474
DeepCCS[M-H]-129.94630932474
DeepCCS[M-2H]-165.98930932474
DeepCCS[M+Na]+140.74230932474
AllCCS[M+H]+125.332859911
AllCCS[M+H-H2O]+120.532859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-127.432859911
AllCCS[M+Na-2H]-130.132859911
AllCCS[M+HCOO]-133.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylcyclohexanolCC1CCCC(O)C11520.8Standard polar33892256
3-MethylcyclohexanolCC1CCCC(O)C1931.1Standard non polar33892256
3-MethylcyclohexanolCC1CCCC(O)C1948.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methylcyclohexanol,1TMS,isomer #1CC1CCCC(O[Si](C)(C)C)C11045.9Semi standard non polar33892256
3-Methylcyclohexanol,1TBDMS,isomer #1CC1CCCC(O[Si](C)(C)C(C)(C)C)C11291.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylcyclohexanol EI-B (Non-derivatized)splash10-05iv-9000000000-c2d4227ff7454ab5340a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylcyclohexanol EI-B (Non-derivatized)splash10-05iv-9000000000-c2d4227ff7454ab5340a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylcyclohexanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-a120461f89642c02ba292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylcyclohexanol GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9500000000-64343c19a37514c345782017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylcyclohexanol 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 - 3-Methylcyclohexanol 10V, Positive-QTOFsplash10-00kb-9600000000-91d3786e9f7897244a452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Positive-QTOFsplash10-00kb-9200000000-1a25e531a3d750443f382015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Positive-QTOFsplash10-0aou-9000000000-63aab13bba5928d6660c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Positive-QTOFsplash10-00kb-9600000000-91d3786e9f7897244a452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Positive-QTOFsplash10-00kb-9200000000-1a25e531a3d750443f382015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Positive-QTOFsplash10-0aou-9000000000-63aab13bba5928d6660c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Negative-QTOFsplash10-03di-1900000000-2054130a78217bf9563d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Negative-QTOFsplash10-03di-4900000000-7247039e24817951fdd72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Negative-QTOFsplash10-03ed-9100000000-f42172640ff5a34498502015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Negative-QTOFsplash10-03di-1900000000-2054130a78217bf9563d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Negative-QTOFsplash10-03di-4900000000-7247039e24817951fdd72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Negative-QTOFsplash10-03ed-9100000000-f42172640ff5a34498502015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Positive-QTOFsplash10-052b-9000000000-8e725e57d62da81ca8f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Positive-QTOFsplash10-0a4l-9000000000-ecc6dcbb39679c08bf542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Positive-QTOFsplash10-0aou-9000000000-c67a7e215396828571af2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Negative-QTOFsplash10-03di-0900000000-87ba7764343ecec4c93f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Negative-QTOFsplash10-03di-0900000000-992b9b825cd1724e29782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Negative-QTOFsplash10-03dj-9700000000-a115a3d68a85238080022021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB008146
KNApSAcK IDNot Available
Chemspider ID11078
KEGG Compound IDNot Available
BioCyc IDCPD-10086
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11566
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046711
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.. .