Showing Compound 2-Methyl-1-phenyl-2-propanyl acetate (FDB008188)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:58 UTC

Update date

2020-09-17 15:35:03 UTC

Primary ID

FDB008188

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-1-phenyl-2-propanyl acetate

Description

Dimethylbenzylcarbinyl acetate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Dimethylbenzylcarbinyl acetate appears as a white to pale yellow crystalline solid. It is a sweet, berry, and floral tasting compound and it is used as a flavouring agent. It also has a floral, jasmine and rose-like odour and it is used in perfumery.

CAS Number

151-05-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methyl-1-phenyl-2-propanyl acetic acid	Generator
1,1-Dimethyl-2-phenylethyl acetate	HMDB, MeSH
2-Benzyl-2-propyl acetate	HMDB
alpha, alpha-Dimethylphenethyl alcohol, acetate	HMDB
alpha,alpha-Dimethylbenzeneethyl acetate	HMDB
alpha,alpha-Dimethylphenethyl acetate	HMDB
alpha,alpha-Dimethylphenethyl alcohol, acetate	HMDB
Benzeneethanol, alpha,alpha-dimethyl-, 1-acetate	HMDB
Benzeneethanol, alpha,alpha-dimethyl-, acetate	HMDB
Benzyl dimethyl carbinyl acetate	HMDB
Benzyldimethyl carbinyl acetate	HMDB
Benzyldimethylcarbinol acetate	HMDB
Benzyldimethylcarbinyl acetate	HMDB
Benzylpropyl acetate	HMDB
Dimethyl benzyl carbinyl acetate	HMDB
Dimethylbenzyl carbinol acetate	HMDB
Dimethylbenzylcarbinol acetate	HMDB
Dimethylbenzylcarbinyl acetate	HMDB
Dmbca	HMDB
FEMA 2392	HMDB
Phenethyl alcohol, alpha,alpha-dimethyl-, acetate	HMDB
2-Methyl-1-phenylpropan-2-yl acetic acid	Generator
α,α-Dimethylphenethyl acetate	biospider
α,α-Dimethylphenethyl alcohol, acetate	biospider
Benzeneethanol, α,α-dimethyl-, acetate	biospider
Phenethyl alcohol, α,α-dimethyl-, acetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.63	ChemAxon
logS	-3.7	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	4	ChemAxon
Refractivity	55.84 m³·mol⁻¹	ChemAxon
Polarizability	21.63 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-methyl-1-phenylpropan-2-yl acetate

InChI Identifier

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

InChI Key

FLUWAIIVLCVEKF-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OC(C)(C)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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
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

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

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	Mp 30°	DFC
Boiling Point	Bp10 102-103°	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	n20D 1.4923 (supercooled liq.)	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methyl-1-phenyl-2-propanyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-c6be4e527c151768a762	Spectrum
GC-MS	2-Methyl-1-phenyl-2-propanyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-c6be4e527c151768a762	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-a05af9c39e3f959a86d1	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanyl acetate, 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	splash10-000x-1900000000-8dec432a03f9da37b2ad	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3900000000-f0e32a78a21e1267ee6a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-8900000000-18b0247e83964172d1bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-04e50c98d875c683d52d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4m-6900000000-6eb837be778450a800b4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9600000000-9d8da1cf02d2287bbc5d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-7900000000-e75cfbac0704b4dc99cd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-b83bc41b325a85488575	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-0a8ffdb7b2e2c25ce349	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-6b1489f428ddfe27f3f0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-229a8b0bb3a62d4faa64	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-346bf71856763b22581e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8673

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

9024

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31571

CRC / DFC (Dictionary of Food Compounds) ID

DDJ57-O:DDJ58-P

EAFUS ID

1020

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

rw1004431

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
sweet	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.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry	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.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.