Record Information
Version1.0
Creation date2011-03-30 21:42:26 UTC
Update date2015-07-21 06:56:04 UTC
Primary IDFDB021779
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiisobutyl adipate
DescriptionDiisobutyl adipate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Diisobutyl adipate.
CAS Number141-04-8
Structure
Thumb
Synonyms
SynonymSource
Diisobutyl adipic acidGenerator
Bis(2-methylpropyl) esterHMDB
Bis(2-methylpropyl) hexanedioateHMDB
Hexanedioic acid, 9ciHMDB
DIBAMeSH
5-((4-(4-(Diethylamino)butyl)-1-piperidinyl)acetyl)-10,11-dihydrobenzo(b,e)(1,4)diazepine-11-oneMeSH
Diisobutyl adipatedb_source
Hexanedioic acid, 9CI; Bis(2-methylpropyl) esterdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.061 g/LALOGPS
logP3.36ALOGPS
logP3.27ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity69.77 m³·mol⁻¹ChemAxon
Polarizability30.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H26O4
IUPAC name1,6-bis(2-methylpropyl) hexanedioate
InChI IdentifierInChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChI KeyRDOFJDLLWVCMRU-UHFFFAOYSA-N
Isomeric SMILESCC(C)COC(=O)CCCCC(=O)OCC(C)C
Average Molecular Weight258.358
Monoisotopic Molecular Weight258.183109317
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 DescriptionLiq.DFC
Mass CompositionC 65.09%; H 10.14%; O 24.77%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 Indexn20D 1.4301DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDiisobutyl adipate, non-derivatized, GC-MS Spectrumsplash10-0a6r-7910000000-aa974e196ed237172f4bSpectrum
GC-MSDiisobutyl adipate, non-derivatized, GC-MS Spectrumsplash10-0a6r-7910000000-aa974e196ed237172f4bSpectrum
Predicted GC-MSDiisobutyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9710000000-0c5977ab0aedbfb0ccacSpectrum
Predicted GC-MSDiisobutyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9480000000-adac051a6138e3ce5accSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-ec4cf3a0617883400f8bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-08d789b862d17b90cd9cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2590000000-6f9c7d4bd50982bf0b55Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac0-6950000000-5978cde4d0d5d96543bcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-074i-9600000000-7f13df36013783509680Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1390000000-f47ea8c7552d2e63e059Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-5910000000-eb0e45194626974f3253Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-23e2d83147ae9ee37a13Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-42fbd1b58fa73ba3d77cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06si-0920000000-a8dddad6533571a44209Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1900000000-c94b4c0ebd030934c7bcSpectrum
NMRNot Available
ChemSpider ID8499
ChEMBL IDCHEMBL3184260
KEGG Compound IDC14260
Pubchem Compound ID8831
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41618
CRC / DFC (Dictionary of Food Compounds) IDDFV47-H:NPD35-O
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 IDrw1018661
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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference