Showing Compound 4-Methyl-1-phenyl-2-pentanone (FDB008186)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:58 UTC

Update date

2015-07-20 22:19:30 UTC

Primary ID

FDB008186

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methyl-1-phenyl-2-pentanone

Description

4-Methyl-1-phenyl-2-pentanone 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-pentanone is a sweet, spice, and woody tasting compound. Based on a literature review very few articles have been published on 4-Methyl-1-phenyl-2-pentanone.

CAS Number

5349-62-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Methyl-1-phenylpentan-2-one	HMDB
Benzyl isobutyl ketone	HMDB
FEMA 2740	HMDB
Isobutyl benzyl ketone	HMDB
Isopropylphenylacetone	HMDB
2-Pentanone, 4-methyl-1-phenyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.089 g/L	ALOGPS
logP	3.05	ALOGPS
logP	3.37	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	15.71	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	54.69 m³·mol⁻¹	ChemAxon
Polarizability	20.83 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

C12H16O

IUPAC name

4-methyl-1-phenylpentan-2-one

InChI Identifier

InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

DTYGTEGDVPAKDA-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

176.2548

Monoisotopic Molecular Weight

176.120115134

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
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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 81.77%; H 9.15%; O 9.08%	DFC
Melting Point	Not Available
Boiling Point	Bp15 122°	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	d4 0.97	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Methyl-1-phenyl-2-pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-e156660e62129dc155e8	Spectrum
Predicted GC-MS	4-Methyl-1-phenyl-2-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	splash10-004i-2900000000-5c38b42e7ccc6d14e0ae	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mo-9500000000-922a87b6ce17e19c11e3	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-01c811cb1078aef11b72	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-060847e6aebb98126063	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4900000000-f4241b4041f46db7b7dc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-055f-9300000000-45dd0b489bdf9bd70785	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-9500000000-ff498ccac49624c03ebf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9500000000-c1fafb9761b213e975e7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-48a10108566fdee64f4a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-9d7a817e451f1639fd4d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9600000000-3dfc35e093191709fe95	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-15d6a2ccf34e49f1da21	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

190439

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

219672

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31569

CRC / DFC (Dictionary of Food Compounds) ID

DDJ23-B:DDJ23-B

EAFUS ID

2470

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

rw1032971

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