Showing Compound 2-Methyl-4-phenyl-2-butanol (FDB008550)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:08 UTC

Update date

2015-07-20 22:23:32 UTC

Primary ID

FDB008550

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-4-phenyl-2-butanol

Description

2-Methyl-4-phenyl-2-butanol 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-butanol is a clean, fresh, and green tasting compound. Based on a literature review very few articles have been published on 2-Methyl-4-phenyl-2-butanol.

CAS Number

103-05-9

Structure

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

Synonyms

Synonym	Source
1, 1-Dimethyl-3-phenyl-1-propanol	HMDB
1,1-Dimethyl-3-phenyl-1-propanol	HMDB
1,1-Dimethyl-3-phenylpropanol	HMDB
1,1-Dimethyl-3-phenylpropyl alcohol	HMDB
1-Propanol, 1,1-dimethyl-3-phenyl- (8ci)	HMDB
2-(2-Phenylethyl)-2-propanol	HMDB
2-Methyl-4-phenylbutan-2-ol	HMDB
2-Phenethyl-2-propanol	HMDB
a,a-Dimethylbenzenepropanol, 9ci	HMDB
alpha,alpha-Dimethyl-benzenepropanol	HMDB
alpha,alpha-Dimethyl-gamma-phenylpropyl alcohol	HMDB
alpha,alpha-Dimethylbenzenepropanol	HMDB
Benzyl-t-butanol	HMDB
Benzyl-tert-butanol	HMDB
Dimethyl phenylethyl carbinol	HMDB
Dimethylphenethylcarbinol	HMDB
Dimethylphenylethyl carbinol	HMDB
Dimethylphenylethylcarbinol	HMDB
FEMA 3629	HMDB
Imethyl phenyl ethyl carbinol	HMDB
Phenethyl dimethyl carbinol	HMDB
Phenylethyl dimethyl carbinol	HMDB
2-Methyl-4-phenyl-2-butanol	MeSH
α,α-dimethyl-α,α-dimethyl-	biospider
1-Propanol, 1,1-dimethyl-3-phenyl-	biospider
1-Propanol, 1,1-dimethyl-3-phenyl- (8CI)	biospider
2-Butanol, 2-methyl-4-phenyl-	biospider
2-methyl-4-phenylbutan-2-ol	biospider
3-Phenylpropanol, 1,1-dimethyl-	biospider
a,a-Dimethylbenzenepropanol, 9CI	db_source
Alpha,alpha-dimethyl-gamma-phenylpropyl alcohol	biospider
Alpha,alpha-dimethylbenzenepropanol	biospider
Benzenepropanol, alpha,alpha-dimethyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.64	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.29 m³·mol⁻¹	ChemAxon
Polarizability	19.67 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

C11H16O

IUPAC name

2-methyl-4-phenylbutan-2-ol

InChI Identifier

InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3

InChI Key

YXVSKJDFNJFXAJ-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

164.2441

Monoisotopic Molecular Weight

164.120115134

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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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 80.44%; H 9.82%; O 9.74%	DFC
Melting Point	Mp 29-30°	DFC
Boiling Point	Bp3 71-94°	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	n21D 1.5077	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methyl-4-phenyl-2-butanol, non-derivatized, GC-MS Spectrum	splash10-0537-9500000000-ad1fba1549481a617c70	Spectrum
GC-MS	2-Methyl-4-phenyl-2-butanol, non-derivatized, GC-MS Spectrum	splash10-0537-9500000000-ad1fba1549481a617c70	Spectrum
Predicted GC-MS	2-Methyl-4-phenyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9100000000-502668bce8d9ebf30477	Spectrum
Predicted GC-MS	2-Methyl-4-phenyl-2-butanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9310000000-a23babc740544f5d587f	Spectrum
Predicted GC-MS	2-Methyl-4-phenyl-2-butanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methyl-4-phenyl-2-butanol, 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	splash10-0002-1900000000-c66c402ded7d57ff65cf	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-5900000000-d9db5c16acf4303033d0	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-da5a870ab17e7d868a4e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-6dd5c45b346ed540c18d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-0900000000-e6894bcb650193222138	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05bb-6900000000-433f8c3c423d56d760a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9300000000-a6f86d62301cb2bafdb9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9400000000-878bc297b0d9a21edfa5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05po-9400000000-8754588eb8cf1635d209	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ot-0900000000-27f03a729c731787976f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-cd4d0025ac9d554cd11b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9500000000-c8b764b2eb9379d5abde	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7350

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7632

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31866

CRC / DFC (Dictionary of Food Compounds) ID

DNB87-B:DNB87-B

EAFUS ID

2459

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

rw1016711

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
clean	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	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.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
linalool	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.