ethyl acetoacetate, sodium salt

HCID 85195

Notes Reactions

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Basic information

CAS: 15933-07-0
Standard SMILES: CCOC(=O)C(=O)CC
InChIKey: FJAKCEHATXBFJT-UHFFFAOYSA-N
Molecular formula: C6H10O3
Average molar mass: 130.14 g/mol
Monoisotopic mass: 130.06299418

Names & identifiers

Preferred name: ethyl acetoacetate, sodium salt
IUPAC: ethyl 2-oxobutanoate
English name: Ethyl 3-oxobutanoate sodium salt
Molecular formula: C6H10O3
Molecular weight: 130.14

Names & synonyms

ethyl 2-oxobutanoateButanoic acid, 2-oxo-, ethyl esterEINECS 240-071-7AI3-08324DTXSID40166639RefChem:596069DTXCID1089130240-071-7Ethyl acetoacetate, sodium salt15933-07-0Ethyl 3-oxobutanoate sodium saltMFCD03265336

Show more names

Ethyl2-oxobutyrate,90%2-Oxobutyric acid ethyl ester2-ketobutyric acid ethyl esterEthyl acetoacetate sodium saltethyl 2-oxobutanoate(SALTDATA: FREE)

ethyl 2-ketobutyrateEthyl 3-methylpyruvate2-Oxo-butyric acid ethyl esterEthyl a-oxobutyrateEthyl2-oxobutanoateethyl 2-oxobutyrate2-oxobutanoic acid ethyl ester2-oxo-butanoic acid ethyl ester

Database identifiers

CAS: 15933-07-0
PubChem CID: 85195
DTXSID: DTXSID40166639
ChEMBL: CHEMBL170142
EC Number: 240-071-7
Nikkaji: J132.336I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 117

Physicochemical properties

Melting point: 168 · 168 ºC (DEC.)
Boiling point: 162.05 °C · 162.05°C (estimate)
Density: 1.1066 · 1.1066 (rough estimate)
refractive index: 1.473 · 1.4730 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
color: Pale yellow
InChI: InChI=1S/C6H10O3/c1-3-5(7)6(8)9-4-2/h3-4H2,1-2H3
InChIKey: FJAKCEHATXBFJT-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)CC
CAS DataBase Reference: 15933 · 15933-07-0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HazardClass: IRRITANT
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, 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.