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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:37:12 UTC
Update Date2022-03-07 02:54:13 UTC
HMDB IDHMDB0034717
Secondary Accession Numbers
  • HMDB34717
Metabolite Identification
Common NameMenthanol
DescriptionMenthanol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on Menthanol.
Structure
Data?1563862608
Synonyms
ValueSource
1-(1-Hydroxy-1-methylethyl)-4-methylcyclohexaneHMDB
1-Methyl-4-isopropylcyclohexane-8-olHMDB
2-(4-Methylcyclohexyl)-2-propanolHMDB
a,a,4-Trimethylcyclohexanemethanol, 9ciHMDB
alpha -DihydroterpineolHMDB
alpha,alpha,4-Trimethyl-cis-cyclohexanemethanolHMDB
alpha,alpha,4-Trimethyl-cyclohexanemethanolHMDB
alpha,alpha,4-Trimethyl-trans-cyclohexanemethanolHMDB
alpha,alpha,4-TrimethylcyclohexanemethanolHMDB
cis-alpha,alpha,4-TrimethylcyclohexanemethanolHMDB
dihydro-a-TerpineolHMDB
dihydro-alpha -TerpineolHMDB
dihydro-alpha-TerpineolHMDB
dihydro-TerpineolHMDB
trans-(1)-alpha,alpha,4-TrimethylcyclohexanemethanolHMDB
trans-2-(4-Methylcyclohexyl)isopropanolHMDB
trans-alpha,alpha,4-TrimethylcyclohexanemethanolHMDB
trans-P-Menthan-8-olHMDB
1-Methyl-4-isopropylcyclohexan-8-olMeSH, HMDB
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Name2-(4-methylcyclohexyl)propan-2-ol
Traditional Name2-(4-methylcyclohexyl)propan-2-ol
CAS Registry Number498-81-7
SMILES
CC1CCC(CC1)C(C)(C)O
InChI Identifier
InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3
InChI KeyUODXCYZDMHPIJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point32.00 to 35.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point205.00 to 208.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility278 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.220The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.54ALOGPS
logP2.58ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)19.29ChemAxon
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.61 m³·mol⁻¹ChemAxon
Polarizability19.61 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]+137.64331661259
DarkChem[M-H]-133.5631661259
DeepCCS[M+H]+141.88130932474
DeepCCS[M-H]-138.38430932474
DeepCCS[M-2H]-175.62930932474
DeepCCS[M+Na]+151.08530932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.532859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-142.732859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MenthanolCC1CCC(CC1)C(C)(C)O1707.3Standard polar33892256
MenthanolCC1CCC(CC1)C(C)(C)O1147.4Standard non polar33892256
MenthanolCC1CCC(CC1)C(C)(C)O1171.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Menthanol,1TMS,isomer #1CC1CCC(C(C)(C)O[Si](C)(C)C)CC11283.2Semi standard non polar33892256
Menthanol,1TBDMS,isomer #1CC1CCC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC11525.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Menthanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-0328cf5b09222f710cb32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Menthanol GC-MS (1 TMS) - 70eV, Positivesplash10-01qi-9620000000-55b1d5a76f67f5051e492017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Menthanol 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 - Menthanol 10V, Positive-QTOFsplash10-052r-1900000000-1280c251635b19021ed32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 20V, Positive-QTOFsplash10-052k-9600000000-77cee19a7027720fcea32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 40V, Positive-QTOFsplash10-0a59-9200000000-d9945a1290f2ac0d31292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 10V, Negative-QTOFsplash10-0a4i-0900000000-f6069eab4add4d4fdeb42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 20V, Negative-QTOFsplash10-0a4j-4900000000-7f7afd1f9b3a65c016172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 40V, Negative-QTOFsplash10-0002-9400000000-01d7abacc51972b908d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 10V, Positive-QTOFsplash10-052b-9400000000-8ca5e8adfdf8a9afa6712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 20V, Positive-QTOFsplash10-007w-9200000000-0b60d461d0a674c803b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 40V, Positive-QTOFsplash10-05mo-9000000000-66eb53d5f1976c251c952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 10V, Negative-QTOFsplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 20V, Negative-QTOFsplash10-0a4i-0900000000-e2ccc681fac58db6d6022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthanol 40V, Negative-QTOFsplash10-0a4i-4900000000-21c08d7b84fbe10863252021-09-22Wishart 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 IDFDB013253
KNApSAcK IDC00010899
Chemspider ID9926
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10353
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006311
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.