Showing Compound 4-Methyl-1-phenyl-2-pentanol (FDB008184)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:57 UTC

Update date

2018-05-28 23:17:08 UTC

Primary ID

FDB008184

Secondary Accession Numbers

FDB008185

Chemical Information

FooDB Name

4-Methyl-1-phenyl-2-pentanol

Description

4-Methyl-1-phenyl-2-pentanol 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. 4-Methyl-1-phenyl-2-pentanol is a celery, creamy, and floral tasting compound. Based on a literature review very few articles have been published on 4-Methyl-1-phenyl-2-pentanol.

CAS Number

7779-78-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methylpropyl benzyl carbinol	HMDB
2-Pentanol, 4-methyl-1-phenyl	HMDB
4-Methyl-1-phenylpentan-2-ol	HMDB
a-(2-Methylpropyl)benzeneethanol, 9ci	HMDB
alpha-(2-Methylpropyl)-benzeneethanol	HMDB
alpha-(2-Methylpropyl)benzeneethanol	HMDB
alpha-Isobutyl-phenethyl alcohol	HMDB
alpha-Isobutylphenethyl alcohol	HMDB
Benzylisoamyl alcohol	HMDB
Benzylisobutylcarbinol	HMDB
FEMA 2208	HMDB
iso-Butyl benzyl carbinol	HMDB
Isobutyl benzyl carbinol	HMDB
Isobutylbenzylcarbinol	HMDB
FEMA-2208	MeSH, HMDB
a-(2-Methylpropyl)benzeneethanol, 9CI	db_source
Alpha-isobutylphenethyl alcohol	biospider
Benzeneethanol, alpha-(2-methylpropyl)-	biospider
Iso-butyl benzyl carbinol	biospider
Phenethyl alcohol, alpha-isobutyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.17	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.15	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	4	ChemAxon
Refractivity	55.72 m³·mol⁻¹	ChemAxon
Polarizability	21.58 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

C12H18O

IUPAC name

4-methyl-1-phenylpentan-2-ol

InChI Identifier

InChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3

InChI Key

IUADYGVMSDKSMB-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

178.2707

Monoisotopic Molecular Weight

178.135765198

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
Secondary 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 80.85%; H 10.18%; O 8.97%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Methyl-1-phenyl-2-pentanol, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-546988c3bfc7f11c1acb	Spectrum
GC-MS	4-Methyl-1-phenyl-2-pentanol, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-546988c3bfc7f11c1acb	Spectrum
Predicted GC-MS	4-Methyl-1-phenyl-2-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-a2c624314566da4ec335	Spectrum
Predicted GC-MS	4-Methyl-1-phenyl-2-pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9210000000-a587d383152e2323ae18	Spectrum
Predicted GC-MS	4-Methyl-1-phenyl-2-pentanol, 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	splash10-03fr-1900000000-3d6cc4841c5d28f4ffae	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08i3-9700000000-79c6ff0971336fc382f1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-053357e76d52d027f523	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-dd82739459bfac9f6bc7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-4900000000-15cca02f980a168e8a4c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-61af5e889ceefbe6504e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9500000000-326b4194a7cac9c6756f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-ae0c10862c07f29e36c8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-a965f1cf5a3d5c932135	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-b022fa2f985c4c3e9ed5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9400000000-5ea194f8d1394c831033	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-5671d4c535a6553aaf0d	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62661

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

DDJ04-W:DDJ04-W

EAFUS ID

135

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

rw1013741

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