Showing Compound 2-Methyl-1-phenyl-2-propanyl butyrate (FDB019940)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:41 UTC

Update date

2015-07-21 06:40:34 UTC

Primary ID

FDB019940

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-1-phenyl-2-propanyl butyrate

Description

2-Methyl-1-phenyl-2-propanyl butyrate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-1-phenyl-2-propanyl butyrate is a floral, fruity, and green tasting compound. Based on a literature review very few articles have been published on 2-Methyl-1-phenyl-2-propanyl butyrate.

CAS Number

10094-34-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,1-Dimethyl-2-phenylethyl butanoate	HMDB
1,1-Dimethyl-2-phenylethyl butyrate	HMDB
2-Benzyl-2-propyl butyrate	HMDB
2-Methyl-1-phenyl-2-propanyl butyric acid	Generator
2-Methyl-1-phenylpropan-2-yl butanoic acid	Generator
alpha,alpha-Dimethylphenethyl alcohol, butyrate	HMDB
alpha,alpha-Dimethylphenethyl butyrate	HMDB
alpha,alpha-dimethylphenethyl butyrate	biospider
Benzyl dimethyl carbinyl butyrate	HMDB
Benzyl dimethylcarbinyl butyrate	HMDB

Showing 1 to 10 of 24 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.23	ALOGPS
logP	3.78	ChemAxon
logS	-4.3	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	6	ChemAxon
Refractivity	65.07 m³·mol⁻¹	ChemAxon
Polarizability	25.53 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

C14H20O2

IUPAC name

2-methyl-1-phenylpropan-2-yl butanoate

InChI Identifier

InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

InChI Key

SHSGYHAHMQLYRB-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OC(C)(C)CC1=CC=CC=C1

Average Molecular Weight

220.3074

Monoisotopic Molecular Weight

220.146329884

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
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

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	Bp3 96°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.33%; H 9.15%; O 14.52%	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-Methyl-1-phenyl-2-propanyl butyrate, non-derivatized, GC-MS Spectrum	splash10-00dl-9200000000-c7d5914837406e6d5d1e	Spectrum
GC-MS	2-Methyl-1-phenyl-2-propanyl butyrate, non-derivatized, GC-MS Spectrum	splash10-00dl-9200000000-c7d5914837406e6d5d1e	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-0b7838efa8ac29639c55	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanyl butyrate, 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	splash10-00e9-6980000000-ae35d4b28557f8a12c9a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-7900000000-3b2e22eb2f46e9f85d51	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001l-9400000000-4a384a6854631cf9f76f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-5890000000-17b9080616cb4230656d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kk-9820000000-cba7cde061ad0e81886f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9700000000-5067a03971f26b85186a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-7900000000-19b079995e7b2dbd8874	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-164fe499ddd4b243f55b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-6d7509e38c69d9880c66	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1590000000-fc4b01190f42d60bd91b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06a3-9300000000-665b1465132e686f802a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9300000000-b05020b13eb05e50a8dd	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

23294

ChEMBL ID

CHEMBL3187337

KEGG Compound ID

Not Available

Pubchem Compound ID

24915

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40226

CRC / DFC (Dictionary of Food Compounds) ID

DDJ57-O:MGX66-Y

EAFUS ID

1023

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

rw1020531

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

Processing...

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
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.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
prune	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.