Record Information
Version1.0
Creation date2011-03-30 21:42:09 UTC
Update date2015-07-21 06:55:55 UTC
Primary IDFDB021768
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBis(1-methylethyl) hexanedioate
DescriptionBis(1-methylethyl) hexanedioate, also known as diisopropyl 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. Bis(1-methylethyl) hexanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number6938-94-9
Structure
Thumb
Synonyms
SynonymSource
Bis(1-methylethyl) hexanedioic acidGenerator
Diisopropyl esterHMDB
Hexanedioic acid, 9ciHMDB
Adipic acid diisopropyl esterMeSH
Bis(1-methylethyl) hexanedioatedb_source
Diisopropyl adipatedb_source
Hexanedioic acid, 9CI; Diisopropyl esterdb_source
Predicted Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP2.79ALOGPS
logP2.33ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability26.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O4
IUPAC name1,6-bis(propan-2-yl) hexanedioate
InChI IdentifierInChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
InChI KeyZDQWESQEGGJUCH-UHFFFAOYSA-N
Isomeric SMILESCC(C)OC(=O)CCCCC(=O)OC(C)C
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 Descriptors
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 -1°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 1.4247DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrumsplash10-004l-8900000000-1203c50a00ac4df4e6fdSpectrum
GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrumsplash10-0089-0970000000-609857f7f208ed31e644Spectrum
GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrumsplash10-0fb9-3900000000-0301cb1f7aa767a05574Spectrum
GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrumsplash10-004i-5900000000-94c538c8026f18458559Spectrum
GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrumsplash10-004l-8900000000-1203c50a00ac4df4e6fdSpectrum
GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrumsplash10-0089-0970000000-609857f7f208ed31e644Spectrum
GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrumsplash10-0fb9-3900000000-0301cb1f7aa767a05574Spectrum
GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, GC-MS Spectrumsplash10-004i-5900000000-94c538c8026f18458559Spectrum
Predicted GC-MSBis(1-methylethyl) hexanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9600000000-674067c1a9c6b6efc93dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3890000000-e55c81e9c8cdf9e9e498Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-8910000000-ad8ddfd73e248747183cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9100000000-087eda75e620c9a9ff58Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4290000000-3feefd560b61c2d25f9dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9220000000-ef572690a71dd027a695Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1bbc69f99ccbd64fa982Spectrum
NMRNot Available
ChemSpider ID21853
ChEMBL IDCHEMBL3184058
KEGG Compound IDC14523
Pubchem Compound ID23368
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41613
CRC / DFC (Dictionary of Food Compounds) IDDFV47-H:HOD54-Y
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 IDrw1299391
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.
estery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sour
  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