Record Information
Version1.0
Creation date2010-04-08 22:12:05 UTC
Update date2019-11-26 03:12:18 UTC
Primary IDFDB015836
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,4-Epidioxy-p-mentha-2,8-diene
Description1,4-Epidioxy-p-mentha-2,8-diene belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. 1,4-Epidioxy-p-mentha-2,8-diene has been detected, but not quantified in, herbs and spices and parsleys (Petroselinum crispum). This could make 1,4-epidioxy-p-mentha-2,8-diene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4-Epidioxy-p-mentha-2,8-diene.
CAS Number120749-17-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.85 g/LALOGPS
logP2.79ALOGPS
logP2.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.3 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O2
IUPAC name1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
InChI IdentifierInChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3
InChI KeyRWPXEQVVWFZXTC-UHFFFAOYSA-N
Isomeric SMILESCC(=C)C12CCC(C)(OO1)C=C2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
Classification
Description Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,2-dioxanes
Direct Parent1,2-dioxanes
Alternative Parents
Substituents
  • Ortho-dioxane
  • Dialkyl peroxide
  • Oxacycle
  • 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-MS1,4-Epidioxy-p-mentha-2,8-diene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-3900000000-880014204e6a8f0d01b7Spectrum
Predicted GC-MS1,4-Epidioxy-p-mentha-2,8-diene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-86b7eed94b30ab072dbf2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-8c0cb00c2cd2b06a67b52016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0900000000-0f11aa2541d25df65f752016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-8f98cff54bce3719c5e12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-1ffb0f1e97866bd446862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aba-0900000000-f237090843faa72e53dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-349584a3f625d5b5807f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-349584a3f625d5b5807f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0400-0900000000-8897bd5183183d3324d32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-ddb0b4ad317a92ec611b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-0900000000-296ed38e9985dedae75f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-0900000000-de2871e346d60659f14e2021-09-23View 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 IDHMDB36878
CRC / DFC (Dictionary of Food Compounds) IDKJV53-H:KJV53-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010819
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.