Showing Compound 1-Phenyl-1-pentanone (FDB003231)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:42 UTC

Update date

2020-02-24 19:10:42 UTC

Primary ID

FDB003231

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Phenyl-1-pentanone

Description

1-Phenyl-1-pentanone, also known as butyl phenyl ketone or pentanophenone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1-pentanone is a balsam and valerian tasting compound. 1-Phenyl-1-pentanone has been detected, but not quantified in, a few different foods, such as celery stalks (Apium graveolens var. dulce), green vegetables, and wild celeries (Apium graveolens). This could make 1-phenyl-1-pentanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Phenyl-1-pentanone.

CAS Number

1009-14-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Benzoylbutane	HMDB
1-Pentanone, 1-phenyl-	biospider
1-Phenyl-1-pentanone	ChEBI
1-Phenylpentan-1-one	HMDB
1-phenylpentan-1-one	biospider
Butyl phenyl ketone	ChEBI
N-Butyl phenyl ketone	HMDB
n-Butyl phenyl ketone	db_source
Pentanophenone	ChEBI
Valerophenone	biospider

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	17.19	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.29 m³·mol⁻¹	ChemAxon
Polarizability	19.35 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

C11H14O

IUPAC name

1-phenylpentan-1-one

InChI Identifier

InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChI Key

XKGLSKVNOSHTAD-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(=O)C1=CC=CC=C1

Average Molecular Weight

162.2283

Monoisotopic Molecular Weight

162.10446507

Classification

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ketone (CHEBI:36812 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp25 135-140°	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 81.44%; H 8.70%; O 9.86%	DFC
Melting Point	-9.4 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-Phenyl-1-pentanone, non-derivatized, GC-MS Spectrum	splash10-0a4i-3900000000-d4ceda523827189bf3d1	Spectrum
GC-MS	1-Phenyl-1-pentanone, non-derivatized, GC-MS Spectrum	splash10-0a6r-6900000000-19cf24e12d8e892de5bf	Spectrum
GC-MS	1-Phenyl-1-pentanone, non-derivatized, GC-MS Spectrum	splash10-0a4i-3900000000-d4ceda523827189bf3d1	Spectrum
GC-MS	1-Phenyl-1-pentanone, non-derivatized, GC-MS Spectrum	splash10-0a6r-6900000000-19cf24e12d8e892de5bf	Spectrum
Predicted GC-MS	1-Phenyl-1-pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-4900000000-a799c1fe34d2df4c7b3b	Spectrum
Predicted GC-MS	1-Phenyl-1-pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Phenyl-1-pentanone, 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	splash10-03di-0900000000-508925565ed151105779	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3900000000-84b66cc246780103d09d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9500000000-832dc015b40ea5988235	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-1ee9af4371bc1f573566	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2900000000-5578e0014a2837dd9a2a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9800000000-6a186a73c1c7aba1f2d5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-bd5a0b9e0df7744b272c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-4900000000-25940a07a41960c797cd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-908dca0534141ebaccc4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-4403dd2fb8c873eb82e9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-6900000000-07895cc4b654c3aa9217	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-7be04ec33e95a60074b1	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

59482

ChEMBL ID

CHEMBL372105

KEGG Compound ID

Not Available

Pubchem Compound ID

66093

Pubchem Substance ID

Not Available

ChEBI ID

36812

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31208

CRC / DFC (Dictionary of Food Compounds) ID

CTS65-F:CTS65-F

EAFUS ID

Not Available

Dr. Duke ID

BUTYLPHENYL-KETONE

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

rw1296281

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).