Record Information
Version1.0
Creation date2010-04-08 22:08:49 UTC
Update date2018-05-28 23:25:57 UTC
Primary IDFDB009839
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Methyl-5-hepten-2-one propyleneglycol acetal
DescriptionIt is used as a food additive .
CAS Number68258-95-7
Structure
Thumb
Synonyms
SynonymSource
2,4-Dimethyl-2-(4-methyl-3-penten-1-yl)-1,3-dioxolaneHMDB
2,4-Dimethyl-2-(4-methyl-3-pentenyl)-1,3-dioxolaneHMDB
2,4-Dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxolaneHMDB
1,3-Dioxolane, 2,4-dimethyl-2-(4-methyl-3-penten-1-yl)-biospider
1,3-Dioxolane, 2,4-dimethyl-2-(4-methyl-3-pentenyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP2.8ALOGPS
logP2.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.85 m³·mol⁻¹ChemAxon
Polarizability21.99 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H20O2
IUPAC name2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane
InChI IdentifierInChI=1S/C11H20O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,10H,5,7-8H2,1-4H3
InChI KeyWBZMYLUNPPFHTA-UHFFFAOYSA-N
Isomeric SMILESCC1COC(C)(CCC=C(C)C)O1
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
Classification
Description belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • 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 ID98237
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID109257
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32404
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2352
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1459191
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
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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