Showing Compound 2-Methyl-1-phenyl-2-propanol (FDB008187)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:58 UTC

Update date

2019-11-26 03:02:14 UTC

Primary ID

FDB008187

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-1-phenyl-2-propanol

Description

2-Methyl-1-phenyl-2-propanol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-1-phenyl-2-propanol is a bitter, clean, and cortex tasting compound. 2-Methyl-1-phenyl-2-propanol has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 2-methyl-1-phenyl-2-propanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-1-phenyl-2-propanol.

CAS Number

100-86-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,1-Dimethyl-2-phenyl-ethanol	HMDB
1,1-Dimethyl-2-phenylethanol	HMDB
1,1-Dimethyl-2-phenylethyl alcohol	HMDB
1,1-Dimethylphenylethanol	HMDB
2-Benzyl-2-propanol	HMDB
2-Hydroxy-2-methyl-1-phenylpropane	HMDB
2-Methyl-1-phenylpropan-2-ol	HMDB
2-Methyl-3-phenyl-2-propanol	HMDB
a,a-Dimethylbenzeneethanol, 9ci	HMDB
a,a-Dimethylbenzeneethanol, 9CI	db_source

Showing 1 to 10 of 37 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	2.44	ALOGPS
logP	2.19	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	15.28	ChemAxon
pKa (Strongest Basic)	-2.7	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	2	ChemAxon
Refractivity	46.69 m³·mol⁻¹	ChemAxon
Polarizability	17.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H14O

IUPAC name

2-methyl-1-phenylpropan-2-ol

InChI Identifier

InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3

InChI Key

RIWRBSMFKVOJMN-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

150.2176

Monoisotopic Molecular Weight

150.10446507

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
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Theobroma cacao

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp1 58°	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 79.96%; H 9.39%; O 10.65%	DFC
Melting Point	Mp 24°	DFC
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-propanol, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b579a2ed73fc91287b04	Spectrum
GC-MS	2-Methyl-1-phenyl-2-propanol, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b579a2ed73fc91287b04	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-8bbf9c0e83e2eec402dc	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9210000000-70577e6bbade0c44b829	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methyl-1-phenyl-2-propanol, 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	splash10-001i-1900000000-5e9bbadb56a67d76602f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3900000000-f71d664861301fc0583c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l6-7900000000-020c92d497574897632d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2900000000-8b7be5bdcf45cfefa889	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000w-4900000000-8f6dd11f8f25dcd32960	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9500000000-afcb8b6b5770f3a6200f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-6900000000-d3adf27f6f53f51180e6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-3e75ac9b00f6b47360bd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-caeac67d0012909d5c4a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-2900000000-c33eed4321ca252e0e80	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-d8b94e55e42c8231b427	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-52676d7970b142c7a38c	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7250

ChEMBL ID

CHEMBL3183743

KEGG Compound ID

Not Available

Pubchem Compound ID

7531

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31570

CRC / DFC (Dictionary of Food Compounds) ID

DDJ57-O:DDJ57-O

EAFUS ID

1021

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

rw1004411

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
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
clean	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex	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.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rhubarb	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.