Showing Compound 1-(4-Methoxyphenyl)-1-penten-3-one (FDB002870)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:33 UTC

Update date

2015-07-20 21:49:00 UTC

Primary ID

FDB002870

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-(4-Methoxyphenyl)-1-penten-3-one

Description

1-(4-Methoxyphenyl)-1-penten-3-one belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-(4-Methoxyphenyl)-1-penten-3-one is a sweet, almond, and anisic tasting compound. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-1-penten-3-one.

CAS Number

104-27-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1-(4-Methoxyphenyl)-1-penten-3-one	db_source
1-(P-Methoxyphenyl)-1-penten-3-one	HMDB
1-Penten-3-one, 1-(4-methoxyphenyl)-	biospider
1-Penten-3-one, 1-(p-methoxyphenyl)-	biospider
Ethone	HMDB
Ethyl P-methoxystyryl ketone	HMDB
Ethyl p-methoxystyryl ketone	db_source
FEMA 2673	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.01	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.7 m³·mol⁻¹	ChemAxon
Polarizability	21.59 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

C12H14O2

IUPAC name

(1E)-1-(4-methoxyphenyl)pent-1-en-3-one

InChI Identifier

InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+

InChI Key

SLDQOBRACOQXGE-QPJJXVBHSA-N

Isomeric SMILES

CCC(=O)\C=C\C1=CC=C(OC)C=C1

Average Molecular Weight

190.2384

Monoisotopic Molecular Weight

190.099379692

Classification

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Ether
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
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	Bp12 278°	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 75.76%; H 7.42%; O 16.82%	DFC
Melting Point	Mp 61.3-61.9°	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-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, GC-MS Spectrum	splash10-03di-3900000000-9e477ebf4e87fe2634e2	Spectrum
GC-MS	1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, GC-MS Spectrum	splash10-03di-3900000000-9e477ebf4e87fe2634e2	Spectrum
Predicted GC-MS	1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-003r-3900000000-c827736b9453aed65b96	Spectrum
Predicted GC-MS	1-(4-Methoxyphenyl)-1-penten-3-one, 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	splash10-0006-0900000000-9927593fee9f077a8182	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007o-4900000000-138f6917d9b7515c53eb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9400000000-9c8def79e07c5b6727a5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-82fd1756b7adc842da6f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-6daba471ee49fa46ecd9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06dj-3900000000-e807f7025e9927478183	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-bf8db6044c7b8a50701c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015i-1900000000-4945cca883e438527545	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-6900000000-d9deea4a22dd7bc4df89	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-b84cf3b03335a0860280	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-3900000000-c8c3180f127eba20e427	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9500000000-0fdd00bfa34220d3911f	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4707135

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5803450

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30905

CRC / DFC (Dictionary of Food Compounds) ID

COL40-C:COL62-K

EAFUS ID

2218

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

rw1031951

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
almond	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anisic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
heliotrope	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	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.
vanilla	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.