Showing Compound 3-Methylbutyl phenylacetate (FDB013612)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:49 UTC

Update date

2019-11-26 03:08:42 UTC

Primary ID

FDB013612

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylbutyl phenylacetate

Description

3-Methylbutyl 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. 3-Methylbutyl phenylacetate is a sweet, animal, and balsam tasting compound. 3-Methylbutyl phenylacetate is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make 3-methylbutyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methylbutyl phenylacetate.

CAS Number

102-19-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methylbutyl phenylacetic acid	Generator
3-Methylbutyl benzeneacetate	HMDB
Acetic acid, phenyl-, isopentyl ester	HMDB
Benzeneacetic acid, 3-methylbutyl ester	HMDB
FEMA 2081	HMDB
Isoamyl alpha-toluate	HMDB
Isoamyl phenylacetate	HMDB
Isopentyl alcohol, phenylacetate	HMDB
Isopentyl phenylacetate	HMDB
Isopentylphenylacetate	HMDB
Phenylacetic acid isoamyl ester	HMDB
Phenylacetic acid, 3-methylbutyl ester	HMDB
Phenylacetic acid, isopentyl ester	HMDB
3-Methylbutyl 2-phenylacetic acid	Generator
3-Methylbutyl phenylacetate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.83	ALOGPS
logP	3.37	ChemAxon
logS	-4	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	60.56 m³·mol⁻¹	ChemAxon
Polarizability	24.05 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

C13H18O2

IUPAC name

3-methylbutyl 2-phenylacetate

InChI Identifier

InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI Key

QWBQBUWZZBUFHN-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCOC(=O)CC1=CC=CC=C1

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

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

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.69%; H 8.79%; O 15.51%	DFC
Melting Point	Not Available
Boiling Point	Bp3 103°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-0290000000-1cc4ef40f78461a5ab88	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-e5998bc1f7c80cacb981	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-c806cd688d49ec7fcb4f	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-47d6d9280e951b61b4bf	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-dcdd64feb66cdbfaff3e	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0a4i-0290000000-1cc4ef40f78461a5ab88	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-e5998bc1f7c80cacb981	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-c806cd688d49ec7fcb4f	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-47d6d9280e951b61b4bf	Spectrum
GC-MS	3-Methylbutyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-dcdd64feb66cdbfaff3e	Spectrum
Predicted GC-MS	3-Methylbutyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-7b94fa1c0e04006274da	Spectrum
Predicted GC-MS	3-Methylbutyl 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	splash10-0a4i-6590000000-bb9cfca828b7f5c68b69	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-9400000000-a769e0febe549cb0ea51	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9100000000-c49ac49875e000f91a41	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-4890000000-aceaf35cdcb85a388b19	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-4910000000-d75cee5bc4d26d0a8e54	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9600000000-16a9bb04082887a57299	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4490000000-96cf991d695664c46850	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-03a96d2d9f261354a9b7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-8034e3141f1f3f3bb045	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9010000000-d4ee3921d3e51b60cd69	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9220000000-a75b3fb63e8f0e185198	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c1864e10f5f9059dc7ff	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7318

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7600

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35008

CRC / DFC (Dictionary of Food Compounds) ID

FDG02-B:JFO82-T

EAFUS ID

1842

Dr. Duke ID

ISOAMYL-PHENYLACETATE

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

rw1011171

SuperScent ID

7600

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
jasmine	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
mango	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa	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.
chocolate	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
castoreum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.