ContaminantDB: METHYL 2-HEXENOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:15:53 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006615

Identification

Common Name

METHYL 2-HEXENOATE

Class

Small Molecule

Description

2-Methyl-3-hexanone 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.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₄O

Average Molecular Mass

114.186 g/mol

Monoisotopic Mass

114.104 g/mol

CAS Registry Number

2396-77-2

IUPAC Name

2-methylhexan-3-one

Traditional Name

2-methyl-3-hexanone

SMILES

CCCC(=O)C(C)C

InChI Identifier

InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3

InChI Key

HIGGFWFRAWSMBR-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

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	5.68 g/L	ALOGPS
logP	2	ALOGPS
logP	2.49	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-7.4	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	3	ChemAxon
Refractivity	34.62 m³·mol⁻¹	ChemAxon
Polarizability	13.97 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	splash10-00di-9000000000-833bdecae48d0f3b1c57	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	splash10-014i-4900000000-558aa97324f4265a2296	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-f13decb942509f88d110	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-444bd08e37b8d3322303	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-8bb0acc3af5af6f6165b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-6900000000-1f1ee6aa65f212bcb720	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01c0-9000000000-b736e3891021ef45ef87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aos-9000000000-1675947f0bd3b3f778ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-357f5165ed76ae5a0cda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9df076ce65febaabacf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-87ba7764343ecec4c93f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xs-9500000000-86d0873c41af22b863aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-e99a965d424077c1451e	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
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

HMDB0061896

FooDB ID

Not Available

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

23847

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Patil VR, Donde KJ, Jadhav SB, Malve SP: Synthesis and antimicrobial activity of 3-hydroxyimino-5-methyl-2-hexanone(HIMH) and its dioxime derivative. Acta Pol Pharm. 2002 May-Jun;59(3):223-5.

2. Donde KJ, Patil VR, Utekar SS, Malve SP: Synthesis, structural characterization and antimicrobial studies of hydrazone derivatives of 3-hydroxyimino-5-methyl-2-hexanone. Acta Pol Pharm. 2002 Jul-Aug;59(4):291-3.

3. Kaiser EW, Wallington TJ: Rate constants for the reaction of cl with a series of C4 to C6 ketones using the relative rate method. J Phys Chem A. 2007 Oct 25;111(42):10667-70. Epub 2007 Oct 3.

4. Tamura H, Fujita A, Steinhaus M, Takahisa E, Watanabe H, Schieberle P: Assessment of the aroma impact of major odor-active thiols in pan-roasted white sesame seeds by calculation of odor activity values. J Agric Food Chem. 2011 Sep 28;59(18):10211-8. doi: 10.1021/jf202183y. Epub 2011 Aug 23.

5. Pierre-Alain Blanc, 'Oxime as perfuming ingredient.' U.S. Patent US20030069167, issued April 10, 2003.: http://www.google.ca/patents/US20030069167

6. Lloyd Berg, Zuyin Yang, 'Separation of methylene chloride from the lower formates by extractive distillation.' U.S. Patent US5094724, issued June, 1980.: http://www.google.ca/patents/US5094724

7. Pierre-Alain Blanc, Piero Fantini, Peter Fankhauser, 'Oxime as perfuming ingredient.' U.S. Patent US06872697, issued March 29, 2005.: http://www.google.ca/patents/US06872697

8. Peter E. A. Teal, Hans T. Alborn, Paul W. Sternberg, Jagan Srinivasan, Arthur S. Edison, Fatma Kaplan, Frank C. Schroeder, 'Ascarosides as nematode sex pheromones.' U.S. Patent US08318146, issued November 27, 2012.: http://www.google.ca/patents/US08318146

METHYL 2-HEXENOATE (CHEM006615)

Structure for CHEM006615: METHYL 2-HEXENOATE