Showing Compound Butyl phenylacetate (FDB020160)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:50 UTC

Update date

2019-11-26 03:18:33 UTC

Primary ID

FDB020160

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl phenylacetate

Description

Butyl phenylacetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Butyl phenylacetate is a chocolate, honey, and rose tasting compound. Butyl phenylacetate has been detected, but not quantified in, fruits. This could make butyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Butyl phenylacetate.

CAS Number

122-43-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Butyl phenylacetic acid	Generator
Acetic acid, phenyl-, butyl ester	HMDB
Benzeneacetic acid, butyl ester	HMDB
Butyl alpha-toluate	HMDB
Butyl benzene acetate	HMDB
Butyl benzeneacetate	HMDB
Butyl phenyl acetate	HMDB
Butyl phenylethanoate	HMDB
FEMA 2209	HMDB
N-Butyl phenylacetate	HMDB
Phenylacetic acid butyl ester	HMDB
Phenylethanoic acid butyl ester	HMDB
Butyl 2-phenylacetic acid	Generator
Butyl phenylacetate	db_source
N-butyl phenylacetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.08	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-7.1	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	56.01 m³·mol⁻¹	ChemAxon
Polarizability	22.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H16O2

IUPAC name

butyl 2-phenylacetate

InChI Identifier

InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChI Key

LDOXTQYWWYXYSQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCOC(=O)CC1=CC=CC=C1

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.97%; H 8.39%; O 16.64%	DFC
Melting Point	Not Available
Boiling Point	Bp 260°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d254 0.99	DFC
Refractive Index	n20D 1.4910	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Butyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b71f6b7831b5a6500359	Spectrum
GC-MS	Butyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b71f6b7831b5a6500359	Spectrum
Predicted GC-MS	Butyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-abafb08d6a8b61b11fd4	Spectrum
Predicted GC-MS	Butyl phenylacetate, 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	splash10-0006-3900000000-22538f5cab4da6ed86d7	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9500000000-9d1fd2430bb294563ef7	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-34463a30c552c7add710	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-2900000000-ad1b600eacbc1666ad50	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014u-4900000000-3ebf709c8a8c44e141a1	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9700000000-e94d2d8dad951f6d5c57	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3900000000-3155c3dc3ebb870aeacd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-d3e001cf642ce468edba	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-a0f8e5b71e81cc07f0c7	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-9100000000-cdbb2829906679a7b555	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9600000000-49aa624de89103efda48	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-8c841ba268c05973fa0b	Spectrum

NMR

Not Available

External Links

ChemSpider ID

28951

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

31210

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40427

CRC / DFC (Dictionary of Food Compounds) ID

FDG02-B:MLJ76-S

EAFUS ID

428

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1021511

SuperScent ID

31210

Wikipedia ID

Not Available

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
rose	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.
honey	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.
chocolate	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.