3-HEXANONE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C6H12O
Molecular Weight	100.1589
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-HEXANONE

SMILES

CCCC(=O)CC

InChI

InChIKey=PFCHFHIRKBAQGU-UHFFFAOYSA-N

InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

HIDE SMILES / InChI

Molecular Formula	C6H12O
Molecular Weight	100.1589
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

PubMed

Show entries

Title	Date	PubMed
Profile of volatile metabolites in human urine.	1971 Jul	5556886
Modified determination method of total bromine in agricultural products by gas chromatography.	2005 Jun	16042300
Ozone artifacts and carbonyl measurements using Tenax GR, Tenax TA, Carbopack B, and Carbopack X adsorbents.	2006 Nov	17117735
Pulsed laser photolysis vacuum UV laser-induced fluorescence kinetic study of the gas-phase reactions of Cl(2P3/2) atoms with C3-C6 ketones.	2007 Feb 22	17266289
Assessment of dominance hierarchy through urine scent marking and its chemical constituents in male blackbuck Antelope cervicapra, a critically endangered species.	2010 Sep	20547215

Showing 1 to 5 of 6 entries

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Patents

Substance Class	Chemical
Record UNII	P601A79G79
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

3-HEXANONE

Systematic Name

English

HEXAN-3-ONE

Systematic Name

English

3-OXOHEXANE

Systematic Name

English

FEMA NO. 3290

Code

English

ETHYL PROPYL KETONE

Systematic Name

English

Showing 1 to 5 of 6 entries

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Show entries

Classification Tree

Code System

Code

FUNCTIONAL CLASSIFICATION

JECFA EVALUATION

3-HEXANONE

Showing 1 to 1 of 1 entries

Show entries

Code System

Code

Type

Description

CHEBI

89891

PRIMARY

ECHA (EC/EINECS)

209-645-4

PRIMARY

CAS

589-38-8

PRIMARY

FDA UNII

P601A79G79

PRIMARY

PUBCHEM

11509

PRIMARY

Showing 1 to 5 of 8 entries

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