Hex-4-en-3-one

HCID 17244

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Basic information

CAS: 2497-21-4
Standard SMILES: CC=CC(=O)CC
InChIKey: FEWIGMWODIRUJM-UHFFFAOYSA-N
Molecular formula: C6H10O
Average molar mass: 98.14 g/mol
Monoisotopic mass: 98.07316494

Overview

See also: 4-Hexen-3-one (annotation moved to).

Names & identifiers

Preferred name: Hex-4-en-3-one
IUPAC: hex-4-en-3-one

Names & synonyms

hex-4-en-3-oneRefChem:784369219-681-22-hexen4-one4-keto-2-hexeneSCHEMBL319417orb2802350SCHEMBL9376606CHEMBL3186070SCHEMBL17581110SCHEMBL19579509DB-046597

Show more names

NS00021933

Database identifiers

CAS: 2497-21-4
PubChem CID: 17244
DTXSID: DTXSID4047670
ChEMBL: CHEMBL3186070
EC Number: 219-681-2

Properties

Computed structural propertiesFilling in

XLogP: 1.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 82.2

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1596 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.