Showing Compound 2-Methylpropyl phenylacetate (FDB013614)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:49 UTC

Update date

2015-07-20 23:00:50 UTC

Primary ID

FDB013614

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylpropyl phenylacetate

Description

2-Methylpropyl 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. 2-Methylpropyl phenylacetate is a sweet, amber, and chocolate tasting compound. Based on a literature review very few articles have been published on 2-Methylpropyl phenylacetate.

CAS Number

102-13-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methyl propyl phenyl acetate	HMDB
2-Methylpropyl 2-phenylacetic acid	Generator
2-Methylpropyl benzeneacetate	HMDB
2-Methylpropyl phenylacetate	db_source
2-Methylpropyl phenylacetic acid	Generator
Acetic acid, phenyl-, isobutyl ester	HMDB
Acetic acid, phenyl-, isobutyl ester (6ci,8ci)	HMDB
Acetic acid, phenyl-, isobutyl ester (6CI,8CI)	biospider
Benzeneacetic acid, 2-methylpropyl ester	HMDB
Eglantine	HMDB

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.31	ALOGPS
logP	3	ChemAxon
logS	-3.5	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	5	ChemAxon
Refractivity	55.88 m³·mol⁻¹	ChemAxon
Polarizability	21.85 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

2-methylpropyl 2-phenylacetate

InChI Identifier

InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

RJASFPFZACBKBE-UHFFFAOYSA-N

Isomeric SMILES

CC(C)COC(=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

Food

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	Bp 247° (253°)	DFC
Charge	Not Available
Density	d 0.98	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 74.97%; H 8.39%; O 16.64%	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	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-0900000000-78bd0a1816009bb5fa9d	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-ace9dec3575724d71acf	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-ac191325e5762ab863eb	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-2ed3a29b195420794f5d	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-0292ab122c6decdbfa95	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-0900000000-78bd0a1816009bb5fa9d	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-ace9dec3575724d71acf	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-ac191325e5762ab863eb	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-2ed3a29b195420794f5d	Spectrum
GC-MS	2-Methylpropyl phenylacetate, non-derivatized, GC-MS Spectrum	splash10-0006-9100000000-0292ab122c6decdbfa95	Spectrum
Predicted GC-MS	2-Methylpropyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-ef2bb9af8dcee3606f6f	Spectrum
Predicted GC-MS	2-Methylpropyl 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	splash10-052f-7900000000-a7da6592a2eb73ef2079	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400000000-017e5db0daa6597417ab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6251c0811819825078ab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-2900000000-f7aa74a8c5f798c71942	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014u-4900000000-15feb1e898477b4e6201	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9700000000-d88431c5cdbd829875dd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4900000000-76ac065536b359ac55c8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9100000000-b0684344ba76aa6c934f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-36db1590d16d917cf4bc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9200000000-68cbe978975f12e0bbe6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kf-7900000000-be6b73709fdde9ab0c1e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-3666da206ca335247c7e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

54959

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

60998

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35010

CRC / DFC (Dictionary of Food Compounds) ID

FDG02-B:JFO86-X

EAFUS ID

1878

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

rw1006811

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

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Food	Content Range	Average	Reference

No data available in table

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