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Showing Compound p-Menth-1-en-9-ol (FDB015982)

Record Information
Version1.0
Creation date2010-04-08 22:12:10 UTC
Update date2019-11-26 03:12:33 UTC
Primary IDFDB015982
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-Menth-1-en-9-ol
Descriptionp-Menth-1-en-9-ol 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 significant number of articles have been published on p-Menth-1-en-9-ol.
CAS Number18479-68-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(+)-P-Menth-1-en-9-ol,mixture OF isomersHMDB
(+)-P-Mentha-1-en-9-olHMDB
(4R,8R)-(+)-P-Menth-1-en-9-olHMDB
(4R,8S)-(+)-P-Menth-1-en-9-olHMDB
2-(4-Methyl-3-cyclohexen-1-yl)-1-propanolHMDB
2-(4-Methyl-3-cycohexen-1-yl)-1-propanolHMDB
b,4-Dimethyl-3-cyclohexene-1-ethanol, 9ciHMDB
beta,4-Dimethyl-(R-(r*,r*))-3-cyclohexene-1-ethanolHMDB
beta,4-Dimethyl-3-cyclohexene-1-ethanolHMDB
beta,4-Dimethylcyclohex-3-ene-1-ethanolHMDB
Menth-1-en-9-olHMDB
P-Menth-1-ene-9-olHMDB
P-Mentha-1-en-9-olHMDB
(+)-p-Menth-1-en-9-ol,mixture of isomersbiospider
(+)-p-Mentha-1-en-9-olbiospider
3-Cyclohexene-1-ethanol, beta,4-dimethyl-biospider
3-Cyclohexene-1-ethanol, beta,4-dimethyl-, (R-(R*,R*))-biospider
b,4-Dimethyl-3-cyclohexene-1-ethanol, 9CIdb_source
p-Menth-1-en-9-ol, (4R,8R)-(+)-biospider
p-Menth-1-en-9-ol, (4R,8S)-(+)-biospider
p-Menth-1-ene-9-olbiospider
p-mentha-1-en-9-olbiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O
IUPAC name2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
InChI IdentifierInChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3
InChI KeyZTYHGIAOVUPAAH-UHFFFAOYSA-N
Isomeric SMILESCC(CO)C1CCC(C)=CC1
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSp-Menth-1-en-9-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9400000000-53438408024a3caa6fd9Spectrum
Predicted GC-MSp-Menth-1-en-9-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0h90-9520000000-ac53bc0838aaef4f2580Spectrum
Predicted GC-MSp-Menth-1-en-9-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSp-Menth-1-en-9-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1900000000-45b1a7e5543b3891d9f02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-8900000000-a9ac25a82d63df6298602015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldj-9200000000-6d0d48538d0035f5e7ae2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-662fd7167387c4bcefc32015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0900000000-34884b5761200f0d105d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-8900000000-dcc04fa637d169e52ff42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-8900000000-3e3aa0ed07e91240a7502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9200000000-017e94914fdb83292cf22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-b8ac29077ccee09c42782021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-0900000000-243df604faf48a2e86092021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-afb393f52db985e227d72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-1900000000-97ecb1c861bc888c1e0b2021-09-24View Spectrum
NMRNot Available
ChemSpider ID78253
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID86753
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37007
CRC / DFC (Dictionary of Food Compounds) IDKLW02-K:KLW02-K
EAFUS ID3068
Dr. Duke IDMENTH-1-EN-9-OL
BIGG IDNot Available
KNApSAcK IDC00010933
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID18479-68-0
GoodScent IDrw1107931
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
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
herb
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.