Record Information
Version1.0
Creation date2010-04-08 22:11:32 UTC
Update date2015-07-20 23:12:28 UTC
Primary IDFDB014913
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-Menth-8-en-2-ol
DescriptionOccurs in Mentha spp., Piper longum (long pepper), Heracleum candicans and other essential oils. Stereoisomeric mixt. used as flavour ingredient
CAS Number38049-26-2
Structure
Thumb
Synonyms
SynonymSource
(+-)-2-Methyl-5-(1-methylethenyl)cyclohexanolmanual
(+-)-5-Isopropenyl-2-methylcyclohexanolbiospider
(+-)-6-Methyl-3-isopropenylcyclohexanolbiospider
(+-)-8-p-Menthen-2-olbiospider
(+-)-dihydrocarveolbiospider
(±)-trans-Dihydrocarveolmanual
Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1R,2R,5R)-rel-manual
FEMA 2379db_source
Predicted Properties
PropertyValueSource
Water Solubility1.32 g/LALOGPS
logP2.7ALOGPS
logP2.32ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)18.99ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.22 m³·mol⁻¹ChemAxon
Polarizability19 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O
IUPAC name(2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol
InChI IdentifierInChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10?/m1/s1
InChI KeyInChIKey=KRCZYMFUWVJCLI-MGRQHWMJSA-N
Isomeric SMILESC[C@@H]1CC[C@H](CC1O)C(C)=C
Average Molecular Weight154
Monoisotopic Molecular Weight154
Classification
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassPrenol lipids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cyclohexanol
  • Cyclic alcohol
  • Secondary 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 77.87%; H 11.76%; O 10.37%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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-93463c7f16a8815c2f6aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-06yx-9610000000-180a38e0cd6d5a98561bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1900000000-426222b005de9ed263f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-7900000000-92669f5cd45165c58a8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-9100000000-a02a955b5b196ac361c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-a7c7b44c65ac0d9983a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-08b2ced2412775e44ff3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-8900000000-ef61141645310f0e0a80View in MoNA
ChemSpider ID391435
ChEMBL IDNot Available
KEGG Compound IDC11396
Pubchem Compound ID443163
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35825
CRC / DFC (Dictionary of Food Compounds) IDJXJ76-R:JXJ76-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010937
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