Showing Compound 4-(3,4-Methylenedioxyphenyl)-2-butanone (FDB021444)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:42 UTC

Update date

2018-05-29 01:51:18 UTC

Primary ID

FDB021444

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-(3,4-Methylenedioxyphenyl)-2-butanone

Description

4-(3,4-Methylenedioxyphenyl)-2-butanone belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 4-(3,4-Methylenedioxyphenyl)-2-butanone is a sweet, candy, and cotton tasting compound. Based on a literature review very few articles have been published on 4-(3,4-Methylenedioxyphenyl)-2-butanone.

CAS Number

55418-52-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Butanone, 4-(1,3-benzodioxol-5-yl)-	biospider
3,4-METHYLENEDIOXYBENZYL acetone	HMDB
3,4-METHYLENEDIOXYBENZYL ACETONE	biospider
3,4-Methylenedioxybenzylacetone	HMDB
3,4-METHYLENEDIOXYBENZYLIDENE acetone	HMDB
3,4-METHYLENEDIOXYBENZYLIDENE ACETONE	biospider
4-(1,3-Benzodioxol-5-yl)-2-butanone	HMDB
4-(1,3-Benzodioxol-5-yl)butan-2-one	HMDB
4-(3,4-Methylenedioxyphenyl)-2-butanone, 9ci	HMDB
4-(3,4-Methylenedioxyphenyl)-2-butanone, 9CI	db_source

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	1.59	ALOGPS
logP	2.01	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.59	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.28 m³·mol⁻¹	ChemAxon
Polarizability	20.38 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

C11H12O3

IUPAC name

4-(2H-1,3-benzodioxol-5-yl)butan-2-one

InChI Identifier

InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3

InChI Key

TZJLGGWGVLADDN-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)CCC1=CC2=C(OCO2)C=C1

Average Molecular Weight

192.2112

Monoisotopic Molecular Weight

192.07864425

Classification

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Benzenoid
Ketone
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp2 130-131°	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 68.74%; H 6.29%; O 24.97%	DFC
Melting Point	Mp 55° (47-48°)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-(3,4-Methylenedioxyphenyl)-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000f-4900000000-ac9b2fea1878e5144c7b	Spectrum
Predicted GC-MS	4-(3,4-Methylenedioxyphenyl)-2-butanone, 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	splash10-002f-0900000000-3525e495d33bc9c77b76	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-1900000000-02446f80e5cc5ec58745	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-6900000000-28a8fba4a202c974ba17	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-40956cbf99ffbda4c174	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-60cdb8101c4256073c4e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bc-2900000000-b7f00bb66442755efbe9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-3b8fc77e2c5dffca7765	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-2a48ae6e31f71b3aae8d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ng-5900000000-0167e286bc12b3d6421a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002o-0900000000-2ea49a60ba6fb44bd91f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-0900000000-1eb2b873735859ee5412	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-8900000000-00d9f819c51027719d2f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55934

ChEMBL ID

CHEMBL3184992

KEGG Compound ID

Not Available

Pubchem Compound ID

62098

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41481

CRC / DFC (Dictionary of Food Compounds) ID

FCC42-M:NTZ75-I

EAFUS ID

2317

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

rw1012851

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