Showing Compound Butyl benzoate (FDB008741)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:13 UTC

Update date

2019-11-26 03:03:05 UTC

Primary ID

FDB008741

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl benzoate

Description

Butyl benzoate, also known as butyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Butyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl benzoate is a mild, amber, and balsamic tasting compound found in papaya, which makes butyl benzoate a potential biomarker for the consumption of this food product.

CAS Number

136-60-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Anthrapole az	ChEBI
Benzoic acid butyl ester	ChEBI
Benzoic acid N-butyl ester	ChEBI
Benzoic acid, butyl ester	ChEBI
Dai cari XBN	ChEBI
N-Butyl benzoate	ChEBI
Benzoate butyl ester	Generator
Benzoate N-butyl ester	Generator
Benzoate, butyl ester	Generator
N-Butyl benzoic acid	Generator
Butyl benzoic acid	Generator
1,1-Dimethylethyl benzoate	biospider
Benzoic acid n-butyl ester	biospider
Butyl benzoate	db_source
Butyl ester of benzoic acid	biospider
Butylester kyseliny benzoove	biospider
Hipochem B-3-M	biospider
Marvanol carrier BB	biospider
N-butyl benzoate	biospider
Tert-butyl benzoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-6.9	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	51.96 m³·mol⁻¹	ChemAxon
Polarizability	20.07 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

butyl benzoate

InChI Identifier

InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChI Key

XSIFPSYPOVKYCO-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

178.2277

Monoisotopic Molecular Weight

178.099379692

Classification

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	C 74.13%; H 7.92%; O 17.95%	DFC
Melting Point	-22.4 oC
Boiling Point	Bp 248-249°	DFC
Experimental Water Solubility	0.059 mg/mL at 25 oC	HAAS,JM et al. (1975)
Experimental logP	3.84	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	d1515 1.01	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-2900000000-1d8491682764b7f21b96	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9600000000-27570897fff475d04cbc	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9400000000-cec9fb7b6c1d40f09056	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-a4112b03bdacdffd531b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-4900000000-daa76373fa58bb70198e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-bd1b15aa8a121217b13f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2900000000-9cccfe11dccca910371c	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-7900000000-e32a338b8c145ae33df8	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9200000000-e1d0f0d2a1d94ebb3a1b	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-affaf462ef3de37f8aec	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-9500000000-65f4efd8332b32e7db77	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-fc58e0949de9ca4842ff	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C14709

Pubchem Compound ID

8698

Pubchem Substance ID

Not Available

ChEBI ID

34034

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

DVN38-Z:DVN41-V

EAFUS ID

Not Available

Dr. Duke ID

BUTYL-BENZOATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

136-60-7

GoodScent ID

rw1013151

SuperScent ID

Not Available

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
balsamic	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
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
amber	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam	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.