Showing Compound 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate (FDB016756)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:38 UTC

Update date

2015-07-20 23:32:19 UTC

Primary ID

FDB016756

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-4-phenyl-2-butyl 2-methylpropanoate

Description

2-Methyl-4-phenyl-2-butyl 2-methylpropanoate 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-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate.

CAS Number

10031-71-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,1-Dimethyl-3-phenylpropyl 2-methylpropanoate	HMDB
1,1-Dimethyl-3-phenylpropyl isobutyrate	HMDB
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate	biospider
2-Methyl-4-phenyl-2-butyl 2-methylpropanoic acid	Generator
2-Methyl-4-phenyl-2-butyl isobutyrate	HMDB
2-Methyl-4-phenylbutan-2-yl 2-methylpropanoic acid	Generator
Dimethyl phenethyl carbinyl isobutyrate	HMDB
Dimethyl(phenylethyl)carbinyl isobutyrate	HMDB
Dimethylphenyl ethylcarbinyl isobutyrate	HMDB
Dmpec 2-methylpropanoate	HMDB

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0045 g/L	ALOGPS
logP	4.61	ALOGPS
logP	4.32	ChemAxon
logS	-4.7	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	69.64 m³·mol⁻¹	ChemAxon
Polarizability	27.71 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

C15H22O2

IUPAC name

2-methyl-4-phenylbutan-2-yl 2-methylpropanoate

InChI Identifier

InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3

InChI Key

WCEXWNUHYPYHDN-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

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 250°	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 76.88%; H 9.46%; O 13.66%	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-4-phenyl-2-butyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-000x-9600000000-9768ee774beb04d68f95	Spectrum
GC-MS	2-Methyl-4-phenyl-2-butyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-000x-9600000000-9768ee774beb04d68f95	Spectrum
Predicted GC-MS	2-Methyl-4-phenyl-2-butyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-11e3b38d42fa2b4f0f50	Spectrum
Predicted GC-MS	2-Methyl-4-phenyl-2-butyl 2-methylpropanoate, 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	splash10-000j-8890000000-bbb417232562c0b253bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-9800000000-36a12cc0c47110412d47	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-eb407912cb852c0b589d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2590000000-13f399eb1180fc349b81	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-9440000000-08e6305865ccd7ac7b84	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000j-9400000000-4189604b635e2e0c7c79	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-7ce85186c26605675bd4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-951885fa2f0018a3b1aa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002v-9600000000-94516a36c03a8432ac14	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9300000000-f3f7790b85714d155c92	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-e09e3457b0482b5c0605	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9700000000-855d41d9c3258e6391ba	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55370

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61446

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37640

CRC / DFC (Dictionary of Food Compounds) ID

DNB87-B:KTB93-P

EAFUS ID

2462

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

rw1032921

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

Showing 0 to 0 of 0 entries

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