Showing Compound Phenylmethyl butanoate (FDB011406)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:37 UTC

Update date

2019-11-26 03:04:54 UTC

Primary ID

FDB011406

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Phenylmethyl butanoate

Description

Phenylmethyl butanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Phenylmethyl butanoate is an apricot, berry, and butter tasting compound. Phenylmethyl butanoate has been detected, but not quantified in, several different foods, such as green tea, black tea, fruits, red tea, and teas (Camellia sinensis). This could make phenylmethyl butanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenylmethyl butanoate.

CAS Number

103-37-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Benzyl butanoate	HMDB
Benzyl butanoic acid	Generator
Benzyl butyrate	HMDB
Benzyl N-butanoate	HMDB
Benzyl n-butanoate	biospider
Benzyl N-butyrate	HMDB
Benzyl n-butyrate	biospider
Benzyl-N-butyrate	HMDB
Benzyl-n-butyrate	biospider
Benzylester kyseliny maselne	HMDB

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.79	ChemAxon
logS	-3.2	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	5	ChemAxon
Refractivity	51.25 m³·mol⁻¹	ChemAxon
Polarizability	20.05 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

C11H14O2

IUPAC name

benzyl butanoate

InChI Identifier

InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3

InChI Key

VONGZNXBKCOUHB-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OCC1=CC=CC=C1

Average Molecular Weight

178.2277

Monoisotopic Molecular Weight

178.099379692

Classification

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Fatty acid ester
Fatty acyl
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

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp3 91-92°	DFC
Charge	Not Available
Density	d204 1	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.13%; H 7.92%; O 17.95%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-4eefa0ad170d4001c1c0	Spectrum
GC-MS	Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-8900000000-0f526f57eacec955c243	Spectrum
GC-MS	Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9300000000-360016726e255d4d2859	Spectrum
GC-MS	Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-052f-9400000000-4eefa0ad170d4001c1c0	Spectrum
GC-MS	Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-8900000000-0f526f57eacec955c243	Spectrum
GC-MS	Phenylmethyl butanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9300000000-360016726e255d4d2859	Spectrum
Predicted GC-MS	Phenylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-80b2eac4bd47057d362b	Spectrum
Predicted GC-MS	Phenylmethyl butanoate, 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	splash10-004l-9800000000-49aa581b1925d3bbe209	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-4a4cde916787e572d1b7	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-386e89b556479b98563d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-6900000000-03d864153d2fb0e01ac9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0170-9300000000-e08a845e9a1bbdb9b195	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9000000000-5e371f0c8d799c268fa4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-32906eeab0d9d2f55c5d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5dba089e656e19d35bcc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-94b88ae45ba520852cb7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-2900000000-deeadee3f3f8988cd58c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9100000000-cc517953fc5c93f03b2f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9000000000-675df8981c82a0125615	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7367

ChEMBL ID

CHEMBL3183179

KEGG Compound ID

Not Available

Pubchem Compound ID

7650

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33376

CRC / DFC (Dictionary of Food Compounds) ID

HCX15-D:GOC88-V

EAFUS ID

315

Dr. Duke ID

BENZYL-BUTYRATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

103-37-7

GoodScent ID

rw1022171

SuperScent ID

7650

Wikipedia ID

Not Available

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

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Showing 1 to 1 of 1 entries

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
apricot	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
butter	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cheese	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fresh	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.
jasmin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmine	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
logenberry	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