Survey with prize
Record Information
Version1.0
Creation date2011-03-30 21:42:20 UTC
Update date2015-07-21 06:56:00 UTC
Primary IDFDB021774
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDipropyl hexanedioate
DescriptionDipropyl hexanedioate, also known as dipropyl ester or hexanedioic acid, 9CI, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Dipropyl hexanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number106-19-4
Structure
Thumb
Synonyms
SynonymSource
Dipropyl hexanedioic acidGenerator
Dipropyl adipateHMDB
Dipropyl esterHMDB
Hexanedioic acid, 9ciHMDB
Dipropyl hexanedioatedb_source
Hexanedioic acid, 9CI; Dipropyl esterdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP2.93ALOGPS
logP2.54ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.82 m³·mol⁻¹ChemAxon
Polarizability26.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O4
IUPAC name1,6-dipropyl hexanedioate
InChI IdentifierInChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3
InChI KeyNKOUWLLFHNBUDW-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)CCCCC(=O)OCCC
Average Molecular Weight230.304
Monoisotopic Molecular Weight230.151809188
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.58%; H 9.63%; O 27.79%DFC
Melting PointMp -20°DFC
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 Indexn20D 1.4314DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-00dl-6910000000-e63725c42348febc53b3Spectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-0096-8900000000-97b584b8a334c89cd55dSpectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-00di-0910000000-6febc88482b2e0c708e3Spectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-00fr-3900000000-bec32ba1825ac0d86bb9Spectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-024l-5900000000-fc76702babe73dc56312Spectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-00dl-6910000000-e63725c42348febc53b3Spectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-0096-8900000000-97b584b8a334c89cd55dSpectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-00di-0910000000-6febc88482b2e0c708e3Spectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-00fr-3900000000-bec32ba1825ac0d86bb9Spectrum
GC-MSDipropyl hexanedioate, non-derivatized, GC-MS Spectrumsplash10-024l-5900000000-fc76702babe73dc56312Spectrum
Predicted GC-MSDipropyl hexanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9800000000-5a67927bbaefe1eb0634Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4490000000-cdee511cf4b317c990d9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9310000000-ceb4c618c68b7830e1efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-657e1dccec52ce29aaf5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-3890000000-4dca724a7f565955c8f1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05rc-3910000000-5239e17cd0e76886a406Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9700000000-d53e147a512e1356f6c9Spectrum
NMRNot Available
ChemSpider ID7502
ChEMBL IDCHEMBL3187954
KEGG Compound IDNot Available
Pubchem Compound ID7790
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41614
CRC / DFC (Dictionary of Food Compounds) IDDFV47-H:LNO44-J
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 IDrw1363611
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
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcoholic
  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