PEPPERMINT, OIL (MENTHA PIPERITA L.) (CHEM007113)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:21:34 UTC
Update Date2016-11-09 01:09:52 UTC
Accession NumberCHEM007113
Identification
Common NamePEPPERMINT, OIL (MENTHA PIPERITA L.)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 5-methyl-2-(propan-2-yl)cyclohexan-1-ol; 5-methyl-2-(propan-2-yl)cyclohexan-1-one; 5-methyl-2-(propan-2-yl)cyclohexyl acetic acid; 5-methyl-2-(propan-2-ylidene)cyclohexan-1-oneGenerator
3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran
3,7-dimethyl-1-oxaspiro[3.5]nonane
5-methyl-2-(propan-2-yl)cyclohexan-1-ol
5-methyl-2-(propan-2-yl)cyclohexan-1-one
5-methyl-2-(propan-2-yl)cyclohexyl acetic acid
5-methyl-2-(propan-2-ylidene)cyclohexan-1-one
Chemical FormulaC62H108O7
Average Molecular Mass965.539 g/mol
Monoisotopic Mass964.810 g/mol
CAS Registry Number8006-90-4
IUPAC Name3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 5-methyl-2-(propan-2-yl)cyclohexan-1-ol; 5-methyl-2-(propan-2-yl)cyclohexan-1-one; 5-methyl-2-(propan-2-yl)cyclohexyl acetate; 5-methyl-2-(propan-2-ylidene)cyclohexan-1-one
Traditional Name(+-)-pulegone; (-)-menthyl acetate; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 3,9-epoxy-p-mentha-3,8-diene; menthol natural; p-menthan-3-one
SMILESCC(C)C1CCC(C)CC1O.CC(C)C1CCC(C)CC1=O.CC1COC11CCC(C)CC1.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1.CC(C)C1CCC(C)CC1OC(C)=O
InChI IdentifierInChI=1S/C12H22O2.C10H18O.C10H14O.C10H20O.C10H18O.C10H16O/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;1-8-3-5-10(6-4-8)9(2)7-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;3*1-7(2)9-5-4-8(3)6-10(9)11/h8-9,11-12H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;7-11H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;8H,4-6H2,1-3H3
InChI KeyNQSRBDFLQKBVKK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Menthofuran monoterpenoid
  • P-menthane monoterpenoid
  • Bicyclic monoterpenoid
  • Aromatic monoterpenoid
  • Benzofuran
  • Heteroaromatic compound
  • Furan
  • Cyclic ketone
  • Oxetane
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP3.54ALOGPS
logP3.11ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.6 m³·mol⁻¹ChemAxon
Polarizability23.72 ųChemAxon
Number of Rings8ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-53b0ac719337f01fe845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-53b0ac719337f01fe845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000009-53b0ac719337f01fe845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000009-25b44c78ded78e8d332dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000000009-25b44c78ded78e8d332dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000000009-25b44c78ded78e8d332dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6850741
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available