Showing Compound 3-Methyl-3-buten-2-one (FDB008137)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:56 UTC

Update date

2020-02-24 19:10:50 UTC

Primary ID

FDB008137

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methyl-3-buten-2-one

Description

3-Methyl-3-buten-2-one belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. 3-Methyl-3-buten-2-one has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 3-methyl-3-buten-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-3-buten-2-one.

CAS Number

814-78-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methyl-1-buten-3-one	HMDB
2-Methyl-1-butene-3-one	HMDB
3- Methyl-3- butene-2- one (methyl isopropenyl ketone)	HMDB
3-BUTEN,2-one,3-methyl methyl,isopropenyl,ketone	HMDB
3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE	biospider
3-Buten-2-one, 3-methyl-	biospider
3-Butene-2-one, 3-methyl	HMDB
3-Methyl-3-buten-2-ON	HMDB
3-Methyl-3-buten-2-on	biospider
3-Methyl-3-buten-2-on (GERMAN)	biospider

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	29.2 g/L	ALOGPS
logP	0.71	ALOGPS
logP	1.26	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	19.82	ChemAxon
pKa (Strongest Basic)	-4.6	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	1	ChemAxon
Refractivity	25.2 m³·mol⁻¹	ChemAxon
Polarizability	9.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H8O

IUPAC name

3-methylbut-3-en-2-one

InChI Identifier

InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3

InChI Key

ZGHFDIIVVIFNPS-UHFFFAOYSA-N

Isomeric SMILES

CC(=C)C(C)=O

Average Molecular Weight

84.1164

Monoisotopic Molecular Weight

84.057514878

Classification

Description

Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-branched alpha,beta-unsaturated ketones

Alternative Parents

Substituents

Alpha-branched alpha,beta-unsaturated-ketone
Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Biological location:

Biofluid and excreta:

Saliva

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp70 36-38°	DFC
Charge	Not Available
Density	d2020 0.86	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 71.39%; H 9.59%; O 19.02%	DFC
Melting Point	Mp -54°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methyl-3-buten-2-one, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-53fa2e3086e046074852	Spectrum
GC-MS	3-Methyl-3-buten-2-one, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-53fa2e3086e046074852	Spectrum
Predicted GC-MS	3-Methyl-3-buten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-8b064181b440937121df	Spectrum
Predicted GC-MS	3-Methyl-3-buten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methyl-3-buten-2-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	splash10-000i-9000000000-08ea196365cbe18e0dad	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-ceb05b29da521fa51a07	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-a52437b0c491d08b36b1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-b920145de5532861fe08	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-f63a553d328fb59c8e2c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-c8975be48ef04c8a8179	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-eae031475f22ef171eba	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014u-9000000000-5a83e6f310ac4a0b85a8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9000000000-c9da6f695869b336e434	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d597ea1fb6755c78685b	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

12591

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13143

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31530

CRC / DFC (Dictionary of Food Compounds) ID

DCM05-F:DCM05-F

EAFUS ID

2277

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-Methyl-3-buten-2-one (FDB008137)

Structure for FDB008137 (3-Methyl-3-buten-2-one)