Dibutyl decanedioate (CHEM003798)

Record Information
Version1.0
Creation Date2014-09-11 05:18:50 UTC
Update Date2026-08-20 01:36:08 UTC
Accession NumberCHEM003798
Identification
Common NameDibutyl decanedioate
ClassSmall Molecule
Description
Dibutyl decanedioate is a flavouring ingredient used in fruit food flavouring.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Flavouring Agent
  • Food Additive
  • Food Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DBSKegg
Dibutyl decanedioic acidGenerator
Dibutyl sebacic acidGenerator, HMDB
Bis(N-butyl) sebacateHMDB
Bis(N-butyl)sebacateHMDB
Butyl sebacateHMDB
Decanedioic acid, 1,10-dibutyl esterHMDB
Decanedioic acid, dibutyl esterHMDB
Di(N-butyl) sebacateHMDB
Di-N-butyl sebacateHMDB
Di-N-butyl-sebacateHMDB
Di-N-butylsebacateHMDB
Dibutyl 1,8-octanedicarboxylateHMDB
Dibutyl sebacate (NF)HMDB
Dibutyl sebacinateHMDB
Dibutylester kyseliny sebakoveHMDB
FEMA 2373HMDB
Kodaflex DBSHMDB
Monoplex DBSHMDB
N-Butyl sebacateHMDB
Plasthall DBSHMDB
Polycizer DBSHMDB
Reomol DBSHMDB
Sebacic acid dibutyl esterHMDB
Sebacic acid, dibutyl esterHMDB
Staflex DBSHMDB
Uniflex DBSHMDB
Dibutyl sebacateMeSH
DibutylsebacateMeSH
Chemical FormulaC18H34O4
Average Molecular Mass314.460 g/mol
Monoisotopic Mass314.246 g/mol
CAS Registry Number109-43-3
IUPAC Name1,10-dibutyl decanedioate
Traditional Namedibutyl sebacate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChI IdentifierInChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
InChI KeyPYGXAGIECVVIOZ-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point12 °C
Boiling PointNot Available
Solubility0.04 mg/mL at 20 °C
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.74ALOGPS
logP5.21ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity88.43 m³·mol⁻¹ChemAxon
Polarizability39.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0041220
FooDB IDFDB021119
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDibutyl sebacate
Chemspider ID13837584
ChEBI IDNot Available
PubChem Compound ID7986
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM