P-Menth-1-en-9-ol (YMDB16065)

Identification
YMDB IDYMDB16065
NameP-Menth-1-en-9-ol
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
DescriptionP-Menth-1-en-9-ol 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.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • (+)-P-Menth-1-en-9-ol,mixture OF isomers
  • (+)-P-Mentha-1-en-9-ol
  • (4R,8R)-(+)-P-Menth-1-en-9-ol
  • (4R,8S)-(+)-P-Menth-1-en-9-ol
  • 2-(4-Methyl-3-cyclohexen-1-yl)-1-propanol
  • 2-(4-Methyl-3-cycohexen-1-yl)-1-propanol
  • b,4-Dimethyl-3-cyclohexene-1-ethanol, 9ci
  • beta,4-Dimethyl-(R-(r*,r*))-3-cyclohexene-1-ethanol
  • beta,4-Dimethyl-3-cyclohexene-1-ethanol
  • beta,4-Dimethylcyclohex-3-ene-1-ethanol
  • Menth-1-en-9-ol
  • P-Menth-1-ene-9-ol
  • P-Mentha-1-en-9-ol
CAS numberNot Available
WeightAverage: 154.2493
Monoisotopic: 154.135765198
InChI KeyZTYHGIAOVUPAAH-UHFFFAOYSA-N
InChIInChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
Traditional IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
Chemical FormulaC10H18O
SMILESCC(CO)C1CCC(C)=CC1
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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP2.81ALOGPS
logP2.21ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)17.75ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.55 m³·mol⁻¹ChemAxon
Polarizability19.22 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
FruitFDB015982
FruityFDB015982
HerbFDB015982
HerbalFDB015982
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9400000000-53438408024a3caa6fd9JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0h90-9520000000-ac53bc0838aaef4f2580JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1900000000-45b1a7e5543b3891d9f0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-8900000000-a9ac25a82d63df629860JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldj-9200000000-6d0d48538d0035f5e7aeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-662fd7167387c4bcefc3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0900000000-34884b5761200f0d105dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-8900000000-dcc04fa637d169e52ff4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-8900000000-3e3aa0ed07e91240a750JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9200000000-017e94914fdb83292cf2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-b8ac29077ccee09c4278JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-0900000000-243df604faf48a2e8609JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-afb393f52db985e227d7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-1900000000-97ecb1c861bc888c1e0bJSpectraViewer
References
References:
  • Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). "Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning." J Agric Food Chem. 2009 Nov 11;57(21):10313-22.19845354
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0037007
Pubchem Compound ID86753
Kegg IDNot Available
ChemSpider ID78253
FOODB IDFDB015982
Wikipedia IDNot Available
BioCyc IDNot Available