Showing Compound 3-Acetoxy-3-methyl-1-phenylbutane (FDB013068)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:30 UTC

Update date

2015-07-20 22:55:57 UTC

Primary ID

FDB013068

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Acetoxy-3-methyl-1-phenylbutane

Description

3-Acetoxy-3-methyl-1-phenylbutane, also known as 2-methyl-4-phenyl-2-butyl acetate, 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-Acetoxy-3-methyl-1-phenylbutane is a sweet, balsam, and deep tasting compound. Based on a literature review very few articles have been published on 3-Acetoxy-3-methyl-1-phenylbutane.

CAS Number

103-07-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
2-Methyl-4-phenyl-2-butyl acetate	MeSH
1,1-Dimethyl-3-phenylpropan-1-yl acetate	HMDB
1,1-Dimethyl-3-phenylpropyl acetate	HMDB
2-Butanol, 2-methyl-4-phenyl-, acetate	HMDB
2-Methyl-4-phenyl-2-butanyl acetate	HMDB
Acetic acid, (1,1-dimethyl-3-phenylpropyl) ester	HMDB
alpha,alpha-Dimethylbenzenepropanol acetate	HMDB
alpha,alpha-Dimethylbenzenepropyl acetate	HMDB
Benzenepropanol, alpha,alpha-dimethyl-, 1-acetate	HMDB
Benzenepropanol, alpha,alpha-dimethyl-, acetate	HMDB
Centifolia	HMDB
Dimethyl phenethyl carbinyl acetate	HMDB
Dimethylphenethylcarbinyl acetate	HMDB
Dimethylphenylethylcarbinyl acetate	HMDB
Dmpec acetate	HMDB
FEMA 2735	HMDB
Phenyl-tert-amyl acetate	HMDB
Phenylethyl dimethyl carbinyl acetate	HMDB
2-Methyl-4-phenylbutan-2-yl acetic acid	Generator
3-Acetoxy-3-methyl-1-phenylbutane	db_source
Alpha,alpha-dimethylbenzenepropanol acetate	biospider
Alpha,alpha-dimethylbenzenepropyl acetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.08	ChemAxon
logS	-4.2	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	5	ChemAxon
Refractivity	60.44 m³·mol⁻¹	ChemAxon
Polarizability	23.79 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

2-methyl-4-phenylbutan-2-yl acetate

InChI Identifier

InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

InChI Key

ZXFNOEJFYLQUSB-UHFFFAOYSA-N

Isomeric SMILES

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

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

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	Bp 275°	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	d2020 0.98	DFC
Refractive Index	n20D 1.4890	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Acetoxy-3-methyl-1-phenylbutane, non-derivatized, GC-MS Spectrum	splash10-000x-9600000000-3b359589af1982a1b9a8	Spectrum
GC-MS	3-Acetoxy-3-methyl-1-phenylbutane, non-derivatized, GC-MS Spectrum	splash10-000x-9600000000-3b359589af1982a1b9a8	Spectrum
Predicted GC-MS	3-Acetoxy-3-methyl-1-phenylbutane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9400000000-c06e5b2912669be5d7f6	Spectrum
Predicted GC-MS	3-Acetoxy-3-methyl-1-phenylbutane, 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	splash10-0a4j-3960000000-55e0457946353a942714	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-5900000000-376f7ba98cd9cb74bc84	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-7639267787f62d7cc317	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3980000000-62811dbae5835343bf1f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-7920000000-28d75a5f34f5b8e9b948	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9600000000-35c95fab194dcb1c7df0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-0871bcd8fde1a2598148	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9500000000-953968108a43719be296	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4s-9400000000-f4b89447893883f342a5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9400000000-11a143327461c0251653	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9400000000-9953168b74f3665c1ed7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9800000000-e08da1e526f27109dcff	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7351

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7633

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34556

CRC / DFC (Dictionary of Food Compounds) ID

DNB87-B:HOC63-V

EAFUS ID

2461

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

rw1024591

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