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Showing Compound Menthanol (FDB013253)

Record Information
Version1.0
Creation date2010-04-08 22:10:36 UTC
Update date2019-11-26 03:08:11 UTC
Primary IDFDB013253
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number498-81-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
α-dihydroterpineolbiospider
a,a,4-Trimethylcyclohexanemethanol, 9CIdb_source
Alpha,alpha,4-trimethylcyclohexanemethanolbiospider
Cyclohexanemethanol, alpha,alpha,4-trimethyl-biospider
Cyclohexanemethanol, alpha,alpha,4-trimethyl-, cis-biospider
Cyclohexanemethanol, alpha,alpha,4-trimethyl-, trans-biospider
Dihydro-α-terpineolbiospider
Dihydro-a-terpineoldb_source
Dihydro-alpha-terpineolbiospider
Menthanoldb_source
Terpineol, dihydro-biospider
trans-p-Menthan-8-olbiospider
Predicted 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
Chemical FormulaC10H20O
IUPAC name2-(4-methylcyclohexyl)propan-2-ol
InChI IdentifierInChI=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
Isomeric SMILESCC1CCC(CC1)C(C)(C)O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
Classification
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
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.86%; H 12.90%; O 10.24%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMenthanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9200000000-0328cf5b09222f710cb3Spectrum
Predicted GC-MSMenthanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01qi-9620000000-55b1d5a76f67f5051e49Spectrum
Predicted GC-MSMenthanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1900000000-1280c251635b19021ed32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052k-9600000000-77cee19a7027720fcea32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9200000000-d9945a1290f2ac0d31292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-f6069eab4add4d4fdeb42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-4900000000-7f7afd1f9b3a65c016172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9400000000-01d7abacc51972b908d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-9400000000-8ca5e8adfdf8a9afa6712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007w-9200000000-0b60d461d0a674c803b42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-66eb53d5f1976c251c952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-e2ccc681fac58db6d6022021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-21c08d7b84fbe10863252021-09-22View Spectrum
NMRNot Available
ChemSpider ID9926
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10353
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34717
CRC / DFC (Dictionary of Food Compounds) IDHQF87-I:HQF87-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010899
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006311
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
terpenic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lime
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.