Record Information
Version1.0
Creation date2010-04-08 22:08:31 UTC
Update date2018-05-28 23:22:32 UTC
Primary IDFDB009315
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethyl-5-heptenal propyleneglycol acetal
DescriptionIt is used as a food additive .
CAS Number74094-63-6
Structure
Thumb
Synonyms
SynonymSource
2-(1,5-Dimethyl-4-hexenyl)-4-methyl-1,3-dioxolaneHMDB
1,3-Dioxolane, 2-(1,5-dimethyl-4-hexenyl)-4-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP3.46ALOGPS
logP3.44ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.85 m³·mol⁻¹ChemAxon
Polarizability24.4 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H22O2
IUPAC name4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane
InChI IdentifierInChI=1S/C12H22O2/c1-9(2)6-5-7-10(3)12-13-8-11(4)14-12/h6,10-12H,5,7-8H2,1-4H3
InChI KeyUVCDCGGGCGCIRU-UHFFFAOYSA-N
Isomeric SMILESCC(CCC=C(C)C)C1OCC(C)O1
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
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 DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
Spectrum TypeDescriptionSplash Key
ChemSpider ID21105882
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID44153717
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32235
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID992
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594071
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
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference