Showing Compound 1-Phenyl-2-pentanol (FDB008263)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:00 UTC

Update date

2018-05-28 23:17:38 UTC

Primary ID

FDB008263

Secondary Accession Numbers

FDB008264

Chemical Information

FooDB Name

1-Phenyl-2-pentanol

Description

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. 1-Phenyl-2-pentanol is a mild, sweet, and earthy tasting compound. Based on a literature review very few articles have been published on 1-Phenyl-2-pentanol.

CAS Number

705-73-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Hydroxy-1-phenylpentane	HMDB
a-Propylbenzeneethanol, 9ci	HMDB
a-Propylphenethyl alcohol	HMDB
alpha-Propyl-benzeneethanol	HMDB
alpha-Propyl-phenethyl alcohol	HMDB
alpha-Propylbenzeneethanol	HMDB
alpha-Propylphenethyl alcohol	HMDB
Benzylbutyl alcohol	HMDB
Benzylpropylcarbinol	HMDB
DL-1-Phenylpentan-2-ol	HMDB
FEMA 2953	HMDB
a-Propylbenzeneethanol, 9CI	db_source
Alpha-propylbenzeneethanol	biospider
Alpha-propylphenethyl alcohol	biospider
Benzeneethanol, alpha-propyl-	biospider
Phenethyl alcohol, alpha-propyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	2.91	ALOGPS
logP	2.88	ChemAxon
logS	-2.4	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	51.17 m³·mol⁻¹	ChemAxon
Polarizability	19.79 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

C11H16O

IUPAC name

1-phenylpentan-2-ol

InChI Identifier

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

InChI Key

FCURFTSXOIATDW-UHFFFAOYSA-N

Isomeric SMILES

CCCC(O)CC1=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
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 80.44%; H 9.82%; O 9.74%	DFC
Melting Point	Not Available
Boiling Point	Bp 247°	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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-Phenyl-2-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-386e678ef83b7221bed0	Spectrum
Predicted GC-MS	1-Phenyl-2-pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9310000000-feaa089b5f38686b0fa3	Spectrum
Predicted GC-MS	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	splash10-00kb-1900000000-b29ca806c60dd81e34a0	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kg-9700000000-3467204a63a77183b082	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-98cc4bb80bb53cd9b66c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-57efd1a51f43de9be27d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3900000000-06e2f914f1d5af3fbfee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-be7c15bef65431f9b2f6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-8900000000-616b6ea2feb1117b6954	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-22aa57f72793fb8a1943	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ff983228ef6f5fd849cc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9500000000-ab8e2744f290ff927545	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-d8bea56519c300dc50ce	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-6955c6bffd11d0579672	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

61202

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

DFH07-D:DFH07-D

EAFUS ID

3230

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

rw1034171

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