Showing Compound 1,3-Diphenyl-2-propanone (FDB010493)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:09 UTC

Update date

2015-07-20 22:32:47 UTC

Primary ID

FDB010493

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,3-Diphenyl-2-propanone

Description

1,3-Diphenyl-2-propanone belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. 1,3-Diphenyl-2-propanone is an almond, benzaldehyde, and bitter tasting compound. Based on a literature review very few articles have been published on 1,3-Diphenyl-2-propanone.

CAS Number

102-04-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,3-Diphenyl-propan-2-one	HMDB
1,3-Diphenylacetone	HMDB
1,3-Diphenylpropanone	HMDB
alpha,Alpha'-diphenylacetone	HMDB
alpha,alpha'-Diphenylacetone	biospider
Benzyl ketone	HMDB
Dibenzyl ketone	HMDB
FEMA 2397	HMDB
α,α'-diphenylacetone	biospider

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-7.5	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	65.64 m³·mol⁻¹	ChemAxon
Polarizability	23.96 Å³	ChemAxon
Number of Rings	2	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

C15H14O

IUPAC name

1,3-diphenylpropan-2-one

InChI Identifier

InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

YFKBXYGUSOXJGS-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

210.2711

Monoisotopic Molecular Weight

210.10446507

Classification

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Benzenoid
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

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Property	Value	Reference
Boiling Point	Bp0.1 112-125°	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 85.68%; H 6.71%; O 7.61%	DFC
Melting Point	Mp 35-36°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,3-Diphenyl-2-propanone, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-1a46c1ad4fe2dc9b7120	Spectrum
GC-MS	1,3-Diphenyl-2-propanone, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-8fe40f45465094b7fef7	Spectrum
GC-MS	1,3-Diphenyl-2-propanone, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-1a46c1ad4fe2dc9b7120	Spectrum
GC-MS	1,3-Diphenyl-2-propanone, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-8fe40f45465094b7fef7	Spectrum
Predicted GC-MS	1,3-Diphenyl-2-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-348d174f2482c5690a2e	Spectrum
Predicted GC-MS	1,3-Diphenyl-2-propanone, 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-1290000000-fe98594e995a63199e36	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0296-7950000000-ed0aa49fb19f7af8f22c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-5534f70e9c46708c1e90	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-d802d8692ca7db74dd14	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2290000000-97bd5d4517dcd17d1234	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0036-9700000000-b78484b940c8d028e5e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1190000000-2c035b6e9f639102e1df	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9330000000-6ca82150fd142706a215	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-c49e7c3ac741134e1811	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3090000000-087ce30c22b573e8edde	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9060000000-6f8bbc76284b030b64bf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-7900000000-f6fb677fa4e9023e1b83	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105887

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7593

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32561

CRC / DFC (Dictionary of Food Compounds) ID

FBK21-M:FBK21-M

EAFUS ID

1047

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

rw1005501

SuperScent ID

7593

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

No data available in table

Showing 0 to 0 of 0 entries

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
almond	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
benzaldehyde	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plastic	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.
seedy	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.