Showing Compound 5-Phenyl-1-pentanol (FDB008262)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:00 UTC

Update date

2015-07-20 22:20:20 UTC

Primary ID

FDB008262

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Phenyl-1-pentanol

Description

5-Phenyl-1-pentanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on 5-Phenyl-1-pentanol.

CAS Number

10521-91-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Pentanol, 5-phenyl- (8ci)	HMDB
5-Phenyl-pentanol	HMDB
5-Phenylpentan-1-ol	HMDB
5-Phenylpentanol	HMDB
Benzenepentanol	HMDB
Benzenepentanol, 9ci	HMDB
FEMA 3618	HMDB
Phenylamyl alcohol	HMDB
Phenylpentanol	HMDB
1-Pentanol, 5-phenyl-	biospider
1-Pentanol, 5-phenyl- (8CI)	biospider
Benzenepentanol, 9CI	db_source
Pentanol, 5-phenyl-	biospider
Phenylpentanol (van)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.83	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	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	5	ChemAxon
Refractivity	51.43 m³·mol⁻¹	ChemAxon
Polarizability	20.12 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

5-phenylpentan-1-ol

InChI Identifier

InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2

InChI Key

DPZMVZIQRMVBBW-UHFFFAOYSA-N

Isomeric SMILES

OCCCCCC1=CC=CC=C1

Average Molecular Weight

164.2441

Monoisotopic Molecular Weight

164.120115134

Classification

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

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	Bp20 155°	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	d20 0.98	DFC
Refractive Index	n20D 1.5156	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	5-Phenyl-1-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-842073c9e085a8d4ab4a	Spectrum
Predicted GC-MS	5-Phenyl-1-pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9600000000-3c91d115d04ffde29b54	Spectrum
Predicted GC-MS	5-Phenyl-1-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-1900000000-6e40a7dfa74b35a568d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-7900000000-b0025749e6a4fb2d0bb4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-9d093b24ab5591302f92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-513cc5800e17e1cae057	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-535e76c630dd39316e9f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-9600000000-c8c22f4a0eff25746ec4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-defd12a7f890bc945918	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-26a3f0cd7d1caaa40cf9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-60d3ec2e4fa3a2d1304d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9400000000-bb76d8b2a2cf3bd5f6ac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-2a9c9feeae79f5b73e6a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-edc60e77deb2e2e038c8	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55443

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61523

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31624

CRC / DFC (Dictionary of Food Compounds) ID

DFH04-A:DFH04-A

EAFUS ID

3009

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

rw1037121

SuperScent ID

61523

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
carnation	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 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.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
verbena	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.