Record Information
Version1.0
Creation date2010-04-08 22:12:10 UTC
Update date2018-05-29 01:24:07 UTC
Primary IDFDB016000
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-Menthan-1-ol
DescriptionIsolated from spearmint oil. p-Menthan-1-ol is found in herbs and spices.
CAS Number21129-27-1
Structure
Thumb
Synonyms
SynonymSource
1-Methyl-4-(1-methylethyl)-cis-cyclohexanolHMDB
1-Methyl-4-(1-methylethyl)-cyclohexanolHMDB
1-Methyl-4-(1-methylethyl)-trans-cyclohexanolHMDB
1-Methyl-4-(1-methylethyl)cyclohexanolHMDB
1-Methyl-4-(1-methylethyl)cyclohexanol, 9ciHMDB
1-Methyl-4-(isopropyl)cyclohexan-1-olHMDB
4-Isopropyl-1-methylcyclohexanolHMDB
Cyclohexane, 1-methyl-4-(1-methylethyl)-, hydroxy deriv.HMDB
Dihydro-b-terpineolHMDB
DihydroterpineolHMDB
p-Mentan-1-olHMDB
trans-p-Menthan-1-olHMDB
1-Methyl-4-(1-methylethyl)cyclohexanol, 9CIdb_source
Cyclohexanol, 1-methyl-4-(1-methylethyl)-biospider
Cyclohexanol, 1-methyl-4-(1-methylethyl)-, cis-biospider
Cyclohexanol, 1-methyl-4-(1-methylethyl)-, Trans-biospider
p-Menthan-1-ol, trans-biospider
trans-P-Menthan-1-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.09ALOGPS
logP2.58ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)18.93ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.61 m³·mol⁻¹ChemAxon
Polarizability19.58 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O
IUPAC name1-methyl-4-(propan-2-yl)cyclohexan-1-ol
InChI IdentifierInChI=1S/C10H20O/c1-8(2)9-4-6-10(3,11)7-5-9/h8-9,11H,4-7H2,1-3H3
InChI KeyCMLYGGFIXXLYQT-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1CCC(C)(O)CC1
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
  • Cyclohexanol
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
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 PointBoiling Pt : 208.5 oC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9300000000-44166aeb746233979da9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-03kl-9320000000-35c930680449826059f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-80634f7abf4b4681b946View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052s-6900000000-e8fc32b15d7c9dc802c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00si-9200000000-d73354f20719e4af3849View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-e41acb53aaa29bc53678View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-57df0edca298e42dfa61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-5900000000-7e68b890d7b5b30cb97bView in MoNA
ChemSpider ID80716
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID89437
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37020
CRC / DFC (Dictionary of Food Compounds) IDKLW50-X:KLW50-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference