Showing Compound Dipropyl hexanedioate (FDB021774)

Record Information

Version

1.0

Creation date

2011-03-30 21:42:20 UTC

Update date

2015-07-21 06:56:00 UTC

Primary ID

FDB021774

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dipropyl hexanedioate

Description

Dipropyl hexanedioate, also known as dipropyl 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. Dipropyl hexanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

106-19-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Dipropyl hexanedioic acid	Generator
Dipropyl adipate	HMDB
Dipropyl ester	HMDB
Hexanedioic acid, 9ci	HMDB
Dipropyl hexanedioate	db_source
Hexanedioic acid, 9CI; Dipropyl ester	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.54	ChemAxon
logS	-2.8	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	11	ChemAxon
Refractivity	60.82 m³·mol⁻¹	ChemAxon
Polarizability	26.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H22O4

IUPAC name

1,6-dipropyl hexanedioate

InChI Identifier

InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3

InChI Key

NKOUWLLFHNBUDW-UHFFFAOYSA-N

Isomeric SMILES

CCCOC(=O)CCCCC(=O)OCCC

Average Molecular Weight

230.304

Monoisotopic Molecular Weight

230.151809188

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:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 62.58%; H 9.63%; O 27.79%	DFC
Melting Point	Mp -20°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.4314	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-00dl-6910000000-e63725c42348febc53b3	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-0096-8900000000-97b584b8a334c89cd55d	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-00di-0910000000-6febc88482b2e0c708e3	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-00fr-3900000000-bec32ba1825ac0d86bb9	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-024l-5900000000-fc76702babe73dc56312	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-00dl-6910000000-e63725c42348febc53b3	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-0096-8900000000-97b584b8a334c89cd55d	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-00di-0910000000-6febc88482b2e0c708e3	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-00fr-3900000000-bec32ba1825ac0d86bb9	Spectrum
GC-MS	Dipropyl hexanedioate, non-derivatized, GC-MS Spectrum	splash10-024l-5900000000-fc76702babe73dc56312	Spectrum
Predicted GC-MS	Dipropyl hexanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9800000000-5a67927bbaefe1eb0634	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-4490000000-cdee511cf4b317c990d9	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9310000000-ceb4c618c68b7830e1ef	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-657e1dccec52ce29aaf5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-3890000000-4dca724a7f565955c8f1	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05rc-3910000000-5239e17cd0e76886a406	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-9700000000-d53e147a512e1356f6c9	Spectrum

NMR

Not Available

External Links

ChemSpider ID

7502

ChEMBL ID

CHEMBL3187954

KEGG Compound ID

Not Available

Pubchem Compound ID

7790

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41614

CRC / DFC (Dictionary of Food Compounds) ID

DFV47-H:LNO44-J

EAFUS ID

Not Available

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

rw1363611

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference