ContaminantDB: PROPYL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:24:09 UTC

Update Date

2016-11-09 01:09:54 UTC

Accession Number

CHEM007320

Identification

Common Name

PROPYL BUTYRATE

Class

Small Molecule

Description

A butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Propyl butyrate	ChEBI
Butanoic acid, propyl ester	ChEBI
Butyric acid, propyl ester	ChEBI
N-Butyric acid N-propyl ester	ChEBI
N-Propanol butyrate	ChEBI
N-Propyl butyrate	ChEBI
N-Propyl N-butyrate	ChEBI
N-Propyl-N-butanoate	ChEBI
Propyl butanoate	ChEBI
Propyl ester OF butanoic acid	ChEBI
Propyl N-butyrate	ChEBI
1-Propyl butyric acid	Generator
Butanoate, propyl ester	Generator
Butyrate, propyl ester	Generator
N-Butyrate N-propyl ester	Generator
N-Propanol butyric acid	Generator
N-Propyl butyric acid	Generator
N-Propyl N-butyric acid	Generator
N-Propyl-N-butanoic acid	Generator
Propyl butanoic acid	Generator
Propyl ester OF butanoate	Generator
Propyl N-butyric acid	Generator
Propyl butyric acid	Generator
Propyl bytanoate	HMDB
Propionyl butyric acid	Generator

Chemical Formula

C₇H₁₄O₂

Average Molecular Mass

130.185 g/mol

Monoisotopic Mass

130.099 g/mol

CAS Registry Number

105-66-8

IUPAC Name

propyl butanoate

Traditional Name

N-propylbutyrate

SMILES

CCCOC(=O)CCC

InChI Identifier

InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3

InChI Key

HUAZGNHGCJGYNP-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010417 )

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	4.2 g/L	ALOGPS
logP	2.32	ALOGPS
logP	1.95	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	35.91 m³·mol⁻¹	ChemAxon
Polarizability	15.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0076-9000000000-e720d1b1a41e521965bf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-d427ef5d780cc2d54eac	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-30a3292ce66cabc986f6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0076-9000000000-e720d1b1a41e521965bf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-d427ef5d780cc2d54eac	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-9000000000-30a3292ce66cabc986f6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9100000000-f12d07aeced3edb1c8a0	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-4900000000-16a68331834f2a037b6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ec-9200000000-f8bb4265a33868a226dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ef7a7ef6fb83c00aa94b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-9800000000-449fa7c7e15529fa8c82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9100000000-df78dc6ce63f63c3a018	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-36b59ab4a96d09bab01c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9000000000-3bfcfdbc6e06967783af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-54f973e07e827647190e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-e577366bb9eec05d89f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9100000000-ac2eb7a558674e4c6c87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0670-9000000000-0b304c0942746f40ba09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9000000000-7f3b357f24f62aa0e63f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum