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Showing Compound Propyleneglycol diacetate (FDB021760)

Record Information
Version1.0
Creation date2011-03-30 21:42:00 UTC
Update date2015-07-21 06:55:48 UTC
Primary IDFDB021760
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyleneglycol diacetate
DescriptionPropyleneglycol diacetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Propyleneglycol diacetate is an acetic and fruity tasting compound. Based on a literature review very few articles have been published on Propyleneglycol diacetate.
CAS Number623-84-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Propyleneglycol diacetic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility32.5 g/LALOGPS
logP0.77ALOGPS
logP0.09ChemAxon
logS-0.69ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.28 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O4
IUPAC name1-(acetyloxy)propan-2-yl acetate
InChI IdentifierInChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
InChI KeyMLHOXUWWKVQEJB-UHFFFAOYSA-N
Isomeric SMILESCC(COC(C)=O)OC(C)=O
Average Molecular Weight160.169
Monoisotopic Molecular Weight160.073558866
Classification
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 52.49%; H 7.55%; O 39.96%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
GC-MSPropyleneglycol diacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-9c9bfe824be08f2b0b28Spectrum
GC-MSPropyleneglycol diacetate, non-derivatized, GC-MS Spectrumsplash10-0udi-3900000000-b77b2b71ec78694c3e8dSpectrum
GC-MSPropyleneglycol diacetate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-9c9bfe824be08f2b0b28Spectrum
GC-MSPropyleneglycol diacetate, non-derivatized, GC-MS Spectrumsplash10-0udi-3900000000-b77b2b71ec78694c3e8dSpectrum
Predicted GC-MSPropyleneglycol diacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-8fa07333edd6306dd7f1Spectrum
Predicted GC-MSPropyleneglycol diacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ik9-3900000000-72b064c977b7b23cb5d02016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-6900000000-3f2378574c904dd6a9be2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btc-9100000000-77f4dd047c880b68072c2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9700000000-ffa0220c66c3052b7edf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-beb341c71a0c3163710a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-824a7e644dd84d2784c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6x-9300000000-e255c85a690f645336722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9100000000-ff720c3857c2e5bb38182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-caed9a755417717903062021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-893b762a57fe003e13532021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-d34237c0843ecf1a2d922021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-5df0206d43b275e2172f2021-09-23View Spectrum
NMRNot Available
ChemSpider ID11698
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12198
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41605
CRC / DFC (Dictionary of Food Compounds) IDDFN63-V:DFN71-W
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 IDrw1049731
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acetic
  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