ContaminantDB: Dibutyl decanedioate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (2)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:18:50 UTC

Update Date

2026-03-26 23:40:31 UTC

Accession Number

CHEM003798

Identification

Common Name

Dibutyl decanedioate

Class

Small 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DBS	Kegg
Dibutyl decanedioic acid	Generator
Dibutyl sebacic acid	Generator, HMDB
Bis(N-butyl) sebacate	HMDB
Bis(N-butyl)sebacate	HMDB
Butyl sebacate	HMDB
Decanedioic acid, 1,10-dibutyl ester	HMDB
Decanedioic acid, dibutyl ester	HMDB
Di(N-butyl) sebacate	HMDB
Di-N-butyl sebacate	HMDB
Di-N-butyl-sebacate	HMDB
Di-N-butylsebacate	HMDB
Dibutyl 1,8-octanedicarboxylate	HMDB
Dibutyl sebacate (NF)	HMDB
Dibutyl sebacinate	HMDB
Dibutylester kyseliny sebakove	HMDB
FEMA 2373	HMDB
Kodaflex DBS	HMDB
Monoplex DBS	HMDB
N-Butyl sebacate	HMDB
Plasthall DBS	HMDB
Polycizer DBS	HMDB
Reomol DBS	HMDB
Sebacic acid dibutyl ester	HMDB
Sebacic acid, dibutyl ester	HMDB
Staflex DBS	HMDB
Uniflex DBS	HMDB
Dibutyl sebacate	MeSH
Dibutylsebacate	MeSH

Chemical Formula

C₁₈H₃₄O₄

Average Molecular Mass

314.460 g/mol

Monoisotopic Mass

314.246 g/mol

CAS Registry Number

109-43-3

IUPAC Name

1,10-dibutyl decanedioate

Traditional Name

dibutyl sebacate

SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCCCC

InChI Identifier

InChI=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 Key

PYGXAGIECVVIOZ-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Extracellular
Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	12 °C
Boiling Point	Not Available
Solubility	0.04 mg/mL at 20 °C

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.74	ALOGPS
logP	5.21	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	88.43 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052p-7910000000-ddef7e520d4682270616	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014l-0269000000-ea80f1079920fdbba712	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052p-7910000000-ddef7e520d4682270616	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-014l-0269000000-ea80f1079920fdbba712	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvl-9750000000-477103a747cc0a1a93cd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0930000000-a7ea0c9209b5ce68b0f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9000000000-b565e48548642f8a520e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3900000000-145ffebe938009b15cef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4149000000-0870e45363ff44545748	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9220000000-dc89dfce1cadee632f81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-a6f35a7219c6047e78ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-3169000000-ba6ba99fe86e72b131a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c09-5792000000-faf43c5c50ed3f9e04d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9630000000-82b5379885f65dbea1fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2459000000-f63b9e73240ee08b7743	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056s-9781000000-24a905363d14be44015a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-3970773affbaeebbc00f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-6ff89dbb05113fef5787	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-0395000000-ce2f6d0e0c348c460428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-1960000000-cbdf4381b889639adfce	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9730000000-9cf5ac14e673701613db	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum