ContaminantDB: 3-METHYL-3-BUTEN-2-ONE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:52 UTC

Update Date

2016-11-09 01:09:45 UTC

Accession Number

CHEM006528

Identification

Common Name

3-METHYL-3-BUTEN-2-ONE

Class

Small Molecule

Description

3-Methyl-3-buten-2-one is listed in the EAFUS Food Additive Database (Jan. 2001) but with no current reported us

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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-Butene-2-one, 3-methyl	HMDB
3-Methyl-3-buten-2-ON	HMDB
3-Methyl-3-buten-2-one dimer	HMDB
3-Methyl-3-butene-2-one	HMDB
3-Methyl-3-butenone	HMDB
3-Methylbut-3-en-2-one	HMDB
3-Methylene-2-butanone	HMDB
CH2=C(CH3)C(=o)CH3	HMDB
Isopropenyl methyl ketone	HMDB
Ketone, methyl isopropenyl	HMDB
Methyl butenone	HMDB
Methyl isopropenyl ketone	HMDB
Propen-2-yl methyl ketone	HMDB

Chemical Formula

C₅H₈O

Average Molecular Mass

84.116 g/mol

Monoisotopic Mass

84.058 g/mol

CAS Registry Number

814-78-8

IUPAC Name

3-methylbut-3-en-2-one

Traditional Name

3-buten-2-one, 3-methyl-

SMILES

CC(=C)C(C)=O

InChI Identifier

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

InChI Key

ZGHFDIIVVIFNPS-UHFFFAOYSA-N

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-53fa2e3086e046074852	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-53fa2e3086e046074852	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-8b064181b440937121df	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-08ea196365cbe18e0dad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-ceb05b29da521fa51a07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-a52437b0c491d08b36b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-b920145de5532861fe08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-f63a553d328fb59c8e2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-c8975be48ef04c8a8179	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-eae031475f22ef171eba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014u-9000000000-5a83e6f310ac4a0b85a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9000000000-c9da6f695869b336e434	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d597ea1fb6755c78685b	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031530

FooDB ID

FDB008137

Phenol Explorer ID

Not Available

KNApSAcK ID

C00047666

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

12591

ChEBI ID

Not Available

PubChem Compound ID

13143

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3-METHYL-3-BUTEN-2-ONE (CHEM006528)

Structure for CHEM006528: 3-METHYL-3-BUTEN-2-ONE