Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:17:29 UTC
Update Date2023-02-21 17:25:33 UTC
HMDB IDHMDB0037048
Secondary Accession Numbers
  • HMDB37048
Metabolite Identification
Common Namem-Menth-1-en-8-ol
Descriptionm-Menth-1-en-8-ol belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on m-Menth-1-en-8-ol.
Structure
Data?1677000333
Synonyms
ValueSource
a,a,3-Trimethyl-2-cyclohexene-1-methanol, 9ciHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name2-(3-methylcyclohex-2-en-1-yl)propan-2-ol
Traditional Name2-(3-methylcyclohex-2-en-1-yl)propan-2-ol
CAS Registry Number24220-40-4
SMILES
CC1=CC(CCC1)C(C)(C)O
InChI Identifier
InChI=1S/C10H18O/c1-8-5-4-6-9(7-8)10(2,3)11/h7,9,11H,4-6H2,1-3H3
InChI KeyWXGGKAIQYISKCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility335.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.46 g/LALOGPS
logP2.99ALOGPS
logP2.17ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)19.17ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.46 m³·mol⁻¹ChemAxon
Polarizability18.89 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]+137.36631661259
DarkChem[M-H]-132.22131661259
DeepCCS[M+H]+140.33430932474
DeepCCS[M-H]-137.55430932474
DeepCCS[M-2H]-173.79830932474
DeepCCS[M+Na]+149.33630932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-138.132859911
AllCCS[M+Na-2H]-139.832859911
AllCCS[M+HCOO]-141.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
m-Menth-1-en-8-olCC1=CC(CCC1)C(C)(C)O1636.3Standard polar33892256
m-Menth-1-en-8-olCC1=CC(CCC1)C(C)(C)O1146.4Standard non polar33892256
m-Menth-1-en-8-olCC1=CC(CCC1)C(C)(C)O1167.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
m-Menth-1-en-8-ol,1TMS,isomer #1CC1=CC(C(C)(C)O[Si](C)(C)C)CCC11273.6Semi standard non polar33892256
m-Menth-1-en-8-ol,1TBDMS,isomer #1CC1=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC11507.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - m-Menth-1-en-8-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-5a5d3d1fbac62ee35c3c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Menth-1-en-8-ol GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9620000000-00ec57bfca2a6c308d612017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Menth-1-en-8-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Menth-1-en-8-ol 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 - m-Menth-1-en-8-ol 10V, Positive-QTOFsplash10-052r-1900000000-254b1ebe3b13be6713222015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 20V, Positive-QTOFsplash10-05n1-9700000000-517a9b9fbb816135e2902015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 40V, Positive-QTOFsplash10-014l-9100000000-b449f15658c4f18bf0da2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 10V, Negative-QTOFsplash10-0udi-1900000000-c8b3a68559fa8f5774342015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 20V, Negative-QTOFsplash10-0udj-5900000000-a4f198af74a9f0c9946c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 40V, Negative-QTOFsplash10-0002-9300000000-d20ea590e623fb40def72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 10V, Negative-QTOFsplash10-0udr-0900000000-c74d60381573fa0626f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 20V, Negative-QTOFsplash10-0zfr-5900000000-aca3dc3cf68b96fa17102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 40V, Negative-QTOFsplash10-052f-9000000000-5453007de74fef3d47f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 10V, Positive-QTOFsplash10-052r-4900000000-1f8835f5359efd9b29d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 20V, Positive-QTOFsplash10-0a4m-9200000000-3627c798b1d2e643efe32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Menth-1-en-8-ol 40V, Positive-QTOFsplash10-0006-9000000000-bc0e5ab1159302d417902021-09-23Wishart 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+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
  • Extracellular
  • Membrane
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 IDFDB016030
KNApSAcK IDC00010972
Chemspider ID26600972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91748537
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1858941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.