Ethyl 2-acetamido-3-oxobutanoate

HCID 224840

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Basic information

CAS: 5431-93-6
Standard SMILES: CCOC(=O)C(NC(C)=O)C(C)=O
InChIKey: YUXXFBQECDBUIB-UHFFFAOYSA-N
Molecular formula: C8H13NO4
Average molar mass: 187.19 g/mol
Monoisotopic mass: 187.0844579

Names & identifiers

Preferred name: Ethyl 2-acetamido-3-oxobutanoate
IUPAC: ethyl 2-acetamido-3-oxobutanoate
English name: ethyl 2-acetaMido-3-oxobutanoate
Molecular formula: C8H13NO4
Molecular weight: 187.19

Names & synonyms

ethyl 2-acetamido-3-oxobutanoateDTXSID50279668RefChem:594063DTXCID20230822837-214-65431-93-6MFCD09761211ethyl 2-(acetylamino)-3-oxobutanoateNSC21283ethyl 2-acetamidoacetoacetateSCHEMBL964570ethyl2-acetamido-3-oxobutanoate

Show more names

thyl 2-acetaMido-3-oxobutanoateEthyl .alpha.-(acetylaMino)acetylacetate2-Acetylamino-3-oxo-butyric acid ethyl esterButanoic acid, 2-(acetylaMino)-3-oxo-, ethyl ester

ethyl 2-acetoamido-3-oxobutanoateYUXXFBQECDBUIB-UHFFFAOYSA-Nethyl 2-acetamido-3-oxo butanoateethyl 2-acetamido-3-oxo-butanoateNSC13664NSC-13664NSC-21283AKOS002288575

Database identifiers

CAS: 5431-93-6
PubChem CID: 224840
DTXSID: DTXSID50279668
EC Number: 837-214-6
Nikkaji: J2.224.310A

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 72.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 141 °C · 141 °C
Boiling point: 125 · 125-132 °C(Press: 3-4 Torr)
Density: 1.117 · 1.117±0.06 g/cm3(Predicted)
pka: 10.78 · 10.78±0.59(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362