2,4-Hexanedione

HCID 76355CAS 3002-24-2

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Basic information

Standard SMILES: CCC(=O)CC(C)=O
InChIKey: NDOGLIPWGGRQCO-UHFFFAOYSA-N
Molecular formula: C6H10O2
Average molar mass: 114.14 g/mol
Monoisotopic mass: 114.06807956

Names & identifiers

Preferred name: 2,4-Hexanedione
IUPAC: hexane-2,4-dione
English name: 2,4-HEXANEDIONE
Molecular formula: C6H10O2
Molecular weight: 114.14

Names & synonyms

2,4-Hexanedione3002-24-2PropionylacetoneAcetone, propionyl-FMD32E86EPDTXSID0062769NSC-88937RefChem:82624DTXCID6038118221-094-1hexane-2,4-dione2,4-hexandione

Show more names

NSC 88937AKOS MSC-0368or Hexane-2,4-dione2,4-Hexanedione,99%

MFCD00009318UNII-FMD32E86EPEINECS 221-094-1Hexane-24-dioneBRN 1071471AI3-19251SCHEMBL93362AKOS004115480

Database identifiers

CAS: 3002-24-2
PubChem CID: 76355
DTXSID: DTXSID0062769
UNII: FMD32E86EP
EC Number: 221-094-1
Nikkaji: J35.921A

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 105

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 240 · 240-241℃
Boiling point: 161 ℃ · 161℃
Density: 0.936 · 0.936±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.47686 · 1.47686 (14.9℃)
Flash point: 53.6 · 53.6±16.8℃
storage temp.: 2 · 2-8°C
pka: 1 · pK1:8.49(enol);9.32(keto) (25°C)
Appearance: Colorless to light yellow Liquid
LogP: 0.779 · 0.779 (est)
CAS DataBase Reference: 3002 · 3002-24-2
EWG's Food Scores: 1 · 1
FDA UNII: 32 E86EP · FMD32E86EP
EPA Substance Registry System: 2 · 2,4-Hexanedione (3002-24-2)
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
RIDADR: 1224 · 1224
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2914199090 · 2914199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.