Record Information
Version1.0
Creation date2010-04-08 22:10:56 UTC
Update date2019-11-26 03:09:10 UTC
Primary IDFDB013849
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-9,10-Cyclo-p-menth-1-en-4-ol
Description(S)-9,10-Cyclo-p-menth-1-en-4-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ) (S)-9,10-Cyclo-p-menth-1-en-4-ol has been detected, but not quantified in, nuts and pistachios (Pistacia vera). This could make (S)-9,10-cyclo-p-menth-1-en-4-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-9,10-Cyclo-p-menth-1-en-4-ol.
CAS Number83133-20-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.85 g/LALOGPS
logP2.31ALOGPS
logP1.87ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)19.76ChemAxon
pKa (Strongest Basic)-0.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.51 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O
IUPAC name1-cyclopropyl-4-methylcyclohex-3-en-1-ol
InChI IdentifierInChI=1S/C10H16O/c1-8-4-6-10(11,7-5-8)9-2-3-9/h4,9,11H,2-3,5-7H2,1H3
InChI KeyFTEUSHRMTWTVTP-UHFFFAOYSA-N
Isomeric SMILESCC1=CCC(O)(CC1)C1CC1
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
Classification
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-9,10-Cyclo-p-menth-1-en-4-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ko-9300000000-8e2bc4279686f7c0a8eeSpectrum
Predicted GC-MS(S)-9,10-Cyclo-p-menth-1-en-4-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adu-9620000000-2990aee96b2ef038a5ceSpectrum
Predicted GC-MS(S)-9,10-Cyclo-p-menth-1-en-4-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-9,10-Cyclo-p-menth-1-en-4-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0900000000-947d06b60bc521ad27092016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-6900000000-73bc9022f9b7481de9f92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lec-9100000000-6690f439797b013e5f042016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-f4d281f202563d3f3cf12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-8a47ce2b598628dbd2d12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-78ff9d93e31b107cde782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uds-6900000000-5a70c733ca768cc87fa72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9200000000-04eb2a0f15c99cebcec52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-c0fc474a97c93f8be7d62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-ce1ad17fe4f8c7ad918a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-cafdfa060ab7aae2c1c42021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35203
CRC / DFC (Dictionary of Food Compounds) IDJSW26-G:JHX07-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010810
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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
Processing...
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.