Showing Compound Dibutyl decanedioate (FDB021119)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:29 UTC

Update date

2015-07-21 06:50:33 UTC

Primary ID

FDB021119

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dibutyl decanedioate

Description

Dibutyl decanedioate, also known as DBS, 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 small amount of articles have been published on Dibutyl decanedioate.

CAS Number

109-43-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Bis(N-butyl) sebacate	HMDB
Bis(n-butyl) sebacate	biospider
Bis(N-butyl)sebacate	HMDB
Bis(n-butyl)sebacate	biospider
Butyl sebacate	HMDB
DBS	Kegg
Decanedioic acid, 1,10-dibutyl ester	HMDB
Decanedioic acid, dibutyl ester	HMDB
Di(N-butyl) sebacate	HMDB
Di(n-butyl) sebacate	biospider

Showing 1 to 10 of 37 entries

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H34O4

IUPAC name

1,10-dibutyl decanedioate

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

Isomeric SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCCCC

Average Molecular Weight

314.4602

Monoisotopic Molecular Weight

314.245709576

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 345°	DFC
Charge	Not Available
Density	d25 0.93	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	0.04 mg/mL at 20 oC	RIDDICK,JA et al. (1986)
Isoelectric point	Not Available
Mass Composition	C 68.75%; H 10.90%; O 20.35%	DFC
Melting Point	Mp 12°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9730000000-9cf5ac14e673701613db	2014-09-20	View Spectrum
GC-MS	Dibutyl decanedioate, non-derivatized, GC-MS Spectrum	splash10-052p-7910000000-ddef7e520d4682270616	Spectrum
GC-MS	Dibutyl decanedioate, non-derivatized, GC-MS Spectrum	splash10-014l-0269000000-ea80f1079920fdbba712	Spectrum
GC-MS	Dibutyl decanedioate, non-derivatized, GC-MS Spectrum	splash10-052p-7910000000-ddef7e520d4682270616	Spectrum
GC-MS	Dibutyl decanedioate, non-derivatized, GC-MS Spectrum	splash10-014l-0269000000-ea80f1079920fdbba712	Spectrum
Predicted GC-MS	Dibutyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0bvl-9750000000-477103a747cc0a1a93cd	Spectrum
Predicted GC-MS	Dibutyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0930000000-a7ea0c9209b5ce68b0f9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9000000000-b565e48548642f8a520e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3900000000-145ffebe938009b15cef	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4149000000-0870e45363ff44545748	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9220000000-dc89dfce1cadee632f81	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-a6f35a7219c6047e78ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-3169000000-ba6ba99fe86e72b131a5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0c09-5792000000-faf43c5c50ed3f9e04d5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9630000000-82b5379885f65dbea1fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2459000000-f63b9e73240ee08b7743	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056s-9781000000-24a905363d14be44015a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-3970773affbaeebbc00f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-6ff89dbb05113fef5787	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dr-0395000000-ce2f6d0e0c348c460428	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-1960000000-cbdf4381b889639adfce	2021-09-22	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

13837584

ChEMBL ID

CHEMBL2106225

KEGG Compound ID

Not Available

Pubchem Compound ID

7986

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41220

CRC / DFC (Dictionary of Food Compounds) ID

BFT20-O:NLM40-D

EAFUS ID

881

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1028411

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
faint	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.