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Showing Compound 2,4,5-Trimethyl-1,3-dioxolane (FDB019998)

Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2019-11-26 03:18:14 UTC
Primary IDFDB019998
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4,5-Trimethyl-1,3-dioxolane
Description2,4,5-Trimethyl-1,3-dioxolane belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. 2,4,5-Trimethyl-1,3-dioxolane has been detected, but not quantified in, several different foods, such as alcoholic beverages, apples (Malus pumila), blackberries (Rubus), evergreen blackberries (Rubus laciniatus), and pulses. This could make 2,4,5-trimethyl-1,3-dioxolane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4,5-Trimethyl-1,3-dioxolane.
CAS Number3299-32-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,3-Dioxolane, 2,4,5-trimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility55.7 g/LALOGPS
logP0.86ALOGPS
logP1.08ChemAxon
logS-0.32ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.58 m³·mol⁻¹ChemAxon
Polarizability13.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12O2
IUPAC name2,4,5-trimethyl-1,3-dioxolane
InChI IdentifierInChI=1S/C6H12O2/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3
InChI KeyHLEXJAVJCZLRTH-UHFFFAOYSA-N
Isomeric SMILESCC1OC(C)C(C)O1
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
Classification
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%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-MS2,4,5-Trimethyl-1,3-dioxolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fi3-9100000000-b7df0dc953069948786bSpectrum
Predicted GC-MS2,4,5-Trimethyl-1,3-dioxolane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-912ad8384336ba8b9e422016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3900000000-8fd1278a4d23daa45f752016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-9100000000-4d3312bfa6f4f34828852016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-06e98e6eccea522fe8ba2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4900000000-0c9ddb4cd15cab111aa02016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-36f6c29c1bef798eda222016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ku-9100000000-ea2307d4735d95ed21782021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-bc38631d963596327baa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-00d21970abd391a586342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-9100000000-43a42d0bced396437b062021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9000000000-b883bfed6494c76d3f322021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052k-9000000000-579009f2d061890c5c6f2021-09-23View Spectrum
NMRNot Available
ChemSpider ID93019
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID102967
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40279
CRC / DFC (Dictionary of Food Compounds) IDMHT67-M:MHT67-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
FoodReference
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