ContaminantDB: DIPROPYL ADIPATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:40 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005476

Identification

Common Name

DIPROPYL ADIPATE

Class

Small Molecule

Description

Dipropyl hexanedioate is a food additive [Goodscents].

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dipropyl hexanedioic acid	Generator
Dipropyl adipate	HMDB
Dipropyl ester	HMDB
Hexanedioic acid, 9ci	HMDB

Chemical Formula

C₁₂H₂₂O₄

Average Molecular Mass

230.304 g/mol

Monoisotopic Mass

230.152 g/mol

CAS Registry Number

106-19-4

IUPAC Name

1,6-dipropyl hexanedioate

Traditional Name

1,6-dipropyl hexanedioate

SMILES

Not Available

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

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

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	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)	splash10-00dl-6910000000-e63725c42348febc53b3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0096-8900000000-97b584b8a334c89cd55d	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-0910000000-6febc88482b2e0c708e3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-3900000000-bec32ba1825ac0d86bb9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-024l-5900000000-fc76702babe73dc56312	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-6910000000-e63725c42348febc53b3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0096-8900000000-97b584b8a334c89cd55d	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00di-0910000000-6febc88482b2e0c708e3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00fr-3900000000-bec32ba1825ac0d86bb9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-024l-5900000000-fc76702babe73dc56312	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9800000000-5a67927bbaefe1eb0634	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-4490000000-cdee511cf4b317c990d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9310000000-ceb4c618c68b7830e1ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-657e1dccec52ce29aaf5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-3890000000-4dca724a7f565955c8f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05rc-3910000000-5239e17cd0e76886a406	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-9700000000-d53e147a512e1356f6c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2950000000-ffeca18f49ca7188db46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-4900000000-e7768938d7287bb48343	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e026215df6d4f15912c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-6bb6ad284b8e71061cd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-1900000000-bc0d8089b8dd330a5e3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fc1-6900000000-192f3c52bf05d65fe64c	Spectrum