ContaminantDB: BUTYL BUTYRATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:56:04 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004896

Identification

Common Name

BUTYL BUTYRATE

Class

Small Molecule

Description

A butanoate ester of butan-1-ol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Butyl butanoate	ChEBI
N-Butyl butyrate	ChEBI
N-Butyric N-butyl ester	ChEBI
N-Butyl butanoic acid	Generator
N-Butyl butyric acid	Generator
Butyl butyric acid	Generator
1-Butyl butyrate	HMDB
Butanoic acid, butyl ester	HMDB
Butyl butanoate	HMDB
Butyl butylate	HMDB
Butyl ester OF butanoic acid	HMDB
Butyl N-butyrate	HMDB, MeSH
Butyric acid, butyl ester	HMDB
FEMA 2186	HMDB
N-Butyl N-butanoate	HMDB, MeSH
N-Butyl N-butyrate	HMDB, MeSH
N-Butyl-N-butyrate	HMDB
N-Butyric acid N-butyl ester	HMDB
Butryl butyric acid	Generator
Butyl butyrate	MeSH

Chemical Formula

C₈H₁₆O₂

Average Molecular Mass

144.211 g/mol

Monoisotopic Mass

144.115 g/mol

CAS Registry Number

109-21-7

IUPAC Name

butyl butanoate

Traditional Name

butyl butyrate

SMILES

CCCCOC(=O)CCC

InChI Identifier

InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3

InChI Key

XUPYJHCZDLZNFP-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

butyrate ester (CHEBI:87429 )
Wax monoesters (LMFA07010418 )

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	1.36 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.39	ChemAxon
logS	-2	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	6	ChemAxon
Refractivity	40.51 m³·mol⁻¹	ChemAxon
Polarizability	17.34 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)	splash10-0596-9000000000-d391cfb43ea3b2438e3d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05g3-9000000000-6475886c051aaeebd2f5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05g0-9000000000-909ad81987b43bcf251e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05bf-9000000000-0b6c3408eea71f00941f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-d391cfb43ea3b2438e3d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05g3-9000000000-6475886c051aaeebd2f5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05g0-9000000000-909ad81987b43bcf251e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05bf-9000000000-0b6c3408eea71f00941f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9100000000-f2ddcea30a5013f00c66	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0002-6900000000-81e862955ac61e874067	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-fd89ba380bf05df52583	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-fba91f33e8df2b7a62c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-9700000000-9c206aaf53a92583d5c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ku-9100000000-29b9b7fc42c82d1445f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9000000000-952de79adebdbf91db94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-4900000000-c68f4541a7c513bfdfe1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-3962f66d002cb36e47bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-d5753ce4a1aea9e8f5b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-c5b55e21e8f63d82657f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-cf9087ec4564e94f7897	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2fde8ac0c28240eaba5e	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum