Showing Compound Butyl butyrate (FDB019248)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:14 UTC

Update date

2019-11-26 03:17:19 UTC

Primary ID

FDB019248

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl butyrate

Description

Present in many fruits, e.g. banana, cherry, melon, plum, also present in gruyere de comte cheese, cider, soybean etc. It is used in fruit flavour compositions Butyl butyrate, or butyl butanoate, is an organic compound which is an ester formed by the condensation of butyric acid and butanol. It is a clear, colorless liquid that is insoluble in water, but miscible with ethanol and diethyl ether. Its refractive index is 1.406 at 20 °C. Butyl butyrate is found in many foods, some of which are milk and milk products, pulses, fruits, and alcoholic beverages.

CAS Number

109-21-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Butyl butyrate	HMDB
Butanoic acid, butyl ester	HMDB
Butryl butyric acid	Generator
Butyl butanoate	HMDB
Butyl butylate	HMDB
Butyl butyrate	MeSH
Butyl butyric acid	Generator
Butyl ester OF butanoic acid	HMDB
Butyl ester of butanoic acid	biospider
Butyl N-butyrate	HMDB, MeSH

Showing 1 to 10 of 28 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H16O2

IUPAC name

butyl butanoate

InChI Identifier

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

InChI Key

XUPYJHCZDLZNFP-UHFFFAOYSA-N

Isomeric SMILES

CCCCOC(=O)CCC

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

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
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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Fabaceae

Biological location:

Biofluid and excreta:

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

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp11 56-57°	DFC
Charge	Not Available
Density	d204 0.87	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	0.5 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 66.63%; H 11.18%; O 22.19%	DFC
Melting Point	Mp -91.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Butyl butyrate, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-d391cfb43ea3b2438e3d	Spectrum
GC-MS	Butyl butyrate, non-derivatized, GC-MS Spectrum	splash10-05g3-9000000000-6475886c051aaeebd2f5	Spectrum
GC-MS	Butyl butyrate, non-derivatized, GC-MS Spectrum	splash10-05g0-9000000000-909ad81987b43bcf251e	Spectrum
GC-MS	Butyl butyrate, non-derivatized, GC-MS Spectrum	splash10-05bf-9000000000-0b6c3408eea71f00941f	Spectrum
GC-MS	Butyl butyrate, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-d391cfb43ea3b2438e3d	Spectrum
GC-MS	Butyl butyrate, non-derivatized, GC-MS Spectrum	splash10-05g3-9000000000-6475886c051aaeebd2f5	Spectrum
GC-MS	Butyl butyrate, non-derivatized, GC-MS Spectrum	splash10-05g0-9000000000-909ad81987b43bcf251e	Spectrum
GC-MS	Butyl butyrate, non-derivatized, GC-MS Spectrum	splash10-05bf-9000000000-0b6c3408eea71f00941f	Spectrum
Predicted GC-MS	Butyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9100000000-f2ddcea30a5013f00c66	Spectrum
Predicted GC-MS	Butyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Butyl butyrate, 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	splash10-0002-6900000000-81e862955ac61e874067	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-fd89ba380bf05df52583	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-fba91f33e8df2b7a62c3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-9700000000-9c206aaf53a92583d5c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ku-9100000000-29b9b7fc42c82d1445f9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9000000000-952de79adebdbf91db94	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-4900000000-c68f4541a7c513bfdfe1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-3962f66d002cb36e47bb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-d5753ce4a1aea9e8f5b8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-c5b55e21e8f63d82657f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-cf9087ec4564e94f7897	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2fde8ac0c28240eaba5e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7694

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7983

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39620

CRC / DFC (Dictionary of Food Compounds) ID

HCX15-D:LVV09-P

EAFUS ID

401

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00035546

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1014091

SuperScent ID

7983

Wikipedia ID

Butyl_butyrate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
apple	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
berry	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pear	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pineapple	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.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.