Ethyl 2-formyl-3-oxopropanoate

HCID 11029955CAS 80370-42-9

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Basic information

Standard SMILES: CCOC(=O)C(C=O)C=O
InChIKey: HMFLBGNCDZYITR-UHFFFAOYSA-N
Molecular formula: C6H8O4
Average molar mass: 144.12 g/mol
Monoisotopic mass: 144.04225874

Names & identifiers

Preferred name: Ethyl 2-formyl-3-oxopropanoate
IUPAC: ethyl 2-formyl-3-oxopropanoate
English name: Propanoicacid,2-formyl-3-oxo-,ethylester
Molecular formula: C6H8O4
Molecular weight: 144.13

Names & synonyms

80370-42-9ethyl 2-formyl-3-oxopropanoateDTXSID80452447RefChem:342831DTXCID70403266632-882-3Ethyl-2-formyl-3-oxopropionateEthyl 2-formyl 3-oxopropanoate2-FORMYL-3-OXO-PROPANOIC ACID ETHYL ESTEREthyl DiformylacetateMFCD11112084ethoxycarbonylmalonaldehyde

Show more names

Regadenoson Impurity 9Regadenoson impurity FEthylDiformylacetate>Regadenoson Impurity N212-Formyl-3-oxopropionateEthyl-2-forMyl-3-oxopropi...

2-Formyl-3-oxopropanoic Acid Ethyl EsterEthyl 2-formyl-3-oxopropionate2-FORMYL-3-OXOPROPIONIC ACID ETHYL ESTER2-formyl-3-oxo-propionic acid ethyl esterFormyl-3-oxo-propionic acid ethyl esterE1128Propanoic acid, 2-formyl-3-oxo-, ethyl esterEthyl 2-formyl-3-oxo-propanoate

Database identifiers

CAS: 80370-42-9
PubChem CID: 11029955
DTXSID: DTXSID80452447
EC Number: 632-882-3
Nikkaji: J1.806.390E

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 60.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Physicochemical properties

Boiling point: 32 °C/0.3mmHg · 32°C/0.3mmHg(lit.)
Density: 1.143 · 1.143±0.06 g/cm3(Predicted)
refractive index: 1.471 to · 1.4710 to 1.4750
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform, Methanol
form: Oil
pka: 1.55 · 1.55±0.59(Predicted)
color: Clear Colorless to Pale Yellow
λmax: 245 nm · 245nm(EtOH)(lit.)
InChI: InChI=1S/C6H8O4/c1-2-10-6(9)5(3-7)4-8/h3-5H,2H2,1H3
InChIKey: HMFLBGNCDZYITR-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C=O)C=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (11.4%)

Safety data

hs_code: 2918300090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H317
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Applications

Uses2-Formyl-3-oxopropanoic Acid Ethyl Ester is used cyclocondensation reactions for the preparation of heterocyclic compounds such as polyfunctionally substituted pyridines.

UsesPropanoicacid,2-formyl-3-oxo-,ethylester is used cyclocondensation reactions for the the preparation of heterocyclic compounds such as polyfunctionally substituted pyridines.