Record Information
Version1.0
Creation date2010-04-08 22:12:05 UTC
Update date2019-11-26 03:12:18 UTC
Primary IDFDB015837
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2:3,4-Diepoxy-p-menth-8-ene
Description1,2:3,4-Diepoxy-p-menth-8-ene belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 1,2:3,4-Diepoxy-p-menth-8-ene has been detected, but not quantified in, herbs and spices and parsleys (Petroselinum crispum). This could make 1,2:3,4-diepoxy-p-menth-8-ene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2:3,4-Diepoxy-p-menth-8-ene.
CAS Number120749-18-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.11 g/LALOGPS
logP1.05ALOGPS
logP1.56ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.31 m³·mol⁻¹ChemAxon
Polarizability18.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O2
IUPAC name4-methyl-7-(prop-1-en-2-yl)-3,8-dioxatricyclo[5.1.0.0²,⁴]octane
InChI IdentifierInChI=1S/C10H14O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h7-8H,1,4-5H2,2-3H3
InChI KeyCJWLGOWMMDDXLV-UHFFFAOYSA-N
Isomeric SMILESCC(=C)C12CCC3(C)OC3C1O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
Classification
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2:3,4-Diepoxy-p-menth-8-ene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9200000000-5f456934bf0b315b87ffSpectrum
Predicted GC-MS1,2:3,4-Diepoxy-p-menth-8-ene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-caa31f2ea36384e49d712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-b83c3356ebae241c5b2b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-9200000000-f837da187a5e5af334022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-349584a3f625d5b5807f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-349584a3f625d5b5807f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-22bbbd73ce0835e3eaee2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-a4214a8092a1ac467c602016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-f71607ce82f84a9cc6f72016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9700000000-8a1c6dec3dcc652465552016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-ddb0b4ad317a92ec611b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-347ba2801e886393f1542021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9800000000-0b7412885fc31efb8faf2021-09-24View 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 IDHMDB36879
CRC / DFC (Dictionary of Food Compounds) IDKJV54-I:KJV54-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010812
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
ParsleyExpected but not quantifiedNot AvailableKNAPSACK
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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.