Showing Compound n-Butyl acetate (FDB003386)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:47 UTC

Update date

2019-11-26 02:59:08 UTC

Primary ID

FDB003386

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

n-Butyl acetate

Description

Flavouring ingredient used in apple flavours n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana.

CAS Number

123-86-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Acetoxybutane	ChEBI
1-Butyl acetate	ChEBI
Acetate de butyle	ChEBI
Acetic acid N-butyl ester	ChEBI
Acetic acid, butyl ester	ChEBI
Butyl ester OF acetic acid	ChEBI
Butyl ethanoate	ChEBI
Butylacetat	ChEBI
Butylazetat	ChEBI
CH3COO(CH2)3ch3	ChEBI
Essigsaeure-N-butylester	ChEBI
Essigsaeurebutylester	ChEBI
N-Butyl ethanoate	ChEBI
1-Butyl acetic acid	Generator
Acetic acid de butyle	Generator
Acetate N-butyl ester	Generator
Acetate, butyl ester	Generator
Butyl ester OF acetate	Generator
Butyl ethanoic acid	Generator
N-Butyl ethanoic acid	Generator
N-Butyl acetic acid	Generator
N-Butyl acetate	ChEBI
Butyl acetic acid	Generator, HMDB
1-Butanol, acetate	HMDB
1-Butylacetate	HMDB
N-Butylacetate	HMDB
Acetic acid butyl ester	MeSH
Acetic acid n-butyl ester	biospider
Butyl acetate	db_source
Butyl acetate, n-	biospider
Butyl ester of acetic acid	biospider
CH3COO(CH2)3CH3	ChEBI
n-Butyl acetate	biospider
n-Butyl ethanoate	biospider
n-Butylacetate	biospider

Predicted Properties

Property	Value	Source
logP	1.25	ChemAxon
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	4	ChemAxon
Refractivity	31.29 m³·mol⁻¹	ChemAxon
Polarizability	13.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H12O2

IUPAC name

butyl acetate

InChI Identifier

InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

InChI Key

DKPFZGUDAPQIHT-UHFFFAOYSA-N

Isomeric SMILES

CCCCOC(C)=O

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

Classification

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:31328 )
an ester (CPD-13346 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Laboratory chemical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 62.04%; H 10.41%; O 27.55%	DFC
Melting Point	Fp -77°	DFC
Boiling Point	Bp 125-126°	DFC
Experimental Water Solubility	8.4 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	1.78	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.88	DFC
Refractive Index	n20D 1.3942	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-2c5a161b583d9746461e	2015-03-01	View Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-130fe9ba3fdc11b38c68	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-c634fb4c9ee577095a31	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-e7000014bd02a2fabf76	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-89d861b5ededa36a4456	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-9d38bab5a3e882cc47f3	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-39d2240c612740224374	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-130fe9ba3fdc11b38c68	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-c634fb4c9ee577095a31	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-e7000014bd02a2fabf76	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-89d861b5ededa36a4456	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-9d38bab5a3e882cc47f3	Spectrum
GC-MS	n-Butyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-39d2240c612740224374	Spectrum
Predicted GC-MS	n-Butyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-18f78fd162c16cf92c57	Spectrum
Predicted GC-MS	n-Butyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	n-Butyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-5900000000-03e01fb5394bc95b4d53	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-35c26fb8796c3863a2fa	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-2525dbaa8637da66925e	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-7900000000-bad2855f1fabb50b3f08	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-5d50582430d2d06c21bc	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f35aa88dd6b01ed75f47	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-5c07e735c7edd29a8eb1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-1ff4e229d163c68c7403	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d42a5e91938638c79a03	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9200000000-b3e6bccab7b05c4afa7d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-8e71e2b93a16e2be3db1	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

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

31328

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31325

CRC / DFC (Dictionary of Food Compounds) ID

HJK39-X:CXD38-E

EAFUS ID

392

Dr. Duke ID

N-BUTYLACETATE|BUTYL-ACETATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

8JZ

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

GoodScent ID

SuperScent ID

Wikipedia ID

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

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
pear	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
banana	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent	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.