ContaminantDB: 3-Methyl-2-butanone

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:02:43 UTC

Update Date

2016-11-09 01:14:39 UTC

Accession Number

CHEM012830

Identification

Common Name

3-Methyl-2-butanone

Class

Small Molecule

Description

Methylisopropyl ketone, also known as isopropyl methyl ketone or 2-acetylpropane, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, methylisopropyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Methylisopropyl ketone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methylisopropyl ketone is a camphor tasting compound found in guava and potato, which makes methylisopropyl ketone a potential biomarker for the consumption of these food products.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Isopentanone	MeSH
Isopropyl methyl ketone	MeSH
3-Methyl-2-butanone	MeSH

Chemical Formula

C₅H₁₀O

Average Molecular Mass

86.132 g/mol

Monoisotopic Mass

86.073 g/mol

CAS Registry Number

563-80-4

IUPAC Name

3-methylbutan-2-one

Traditional Name

methyl isopropyl ketone

SMILES

CC(C)C(C)=O

InChI Identifier

InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3

InChI Key

SYBYTAAJFKOIEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000024 )
a ketone (CPD0-1307 )

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	31.1 g/L	ALOGPS
logP	0.78	ALOGPS
logP	1.35	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	19.55	ChemAxon
pKa (Strongest Basic)	-7.3	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	25.4 m³·mol⁻¹	ChemAxon
Polarizability	10.17 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-e35b7f3d9250bd0b8a18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-c276136a5c062df5c9f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-f42856b6d5a7d750d6b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fxx-9000000000-69a0703f537aefb9c81f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-38ae42d1217a1ea3b9c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-380dc460ac1b2a688117	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-2cfeee6dab583991dc4c	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-609621e7a7cadaa6ad02	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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

HMDB0163717

FooDB ID

FDB006736

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11251

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB20412

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-Methyl-2-butanone (CHEM012830)

Structure for CHEM012830: 3-Methyl-2-butanone