CAS 3788-94-1 Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester (HCID 97734)

Names & identifiers

Preferred name: Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
IUPAC: ethyl 2-(ethoxymethylidene)-3-oxobutanoate
English name: Ethyl 2-(ethoxymethylene)acetoacetate
Molecular formula: C9H14O4
Molecular weight: 186.21

Names & synonyms

3788-94-1Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl esterRefChem:330711ethyl 2-(ethoxymethylene)-3-oxobutanoateethyl 2-(ethoxymethylene)-3-oxo-butanoateethyl 2-(ethoxymethylidene)-3-oxobutanoate2-(Ethoxymethylene)-3-oxobutanoic acid ethyl esterEthyl 2-Acetyl-3-ethoxyacrylateMFCD067973112-Acetyl-3-ethoxyacrylic Acid Ethyl Esterethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoateButanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester, (2Z)-

Show more names

Ethyl (E)-2-(ethoxymethylene)-3-oxobutanoate(Z)-ethyl 2-(ethoxyMethylene)-3-oxobutanoateEthyl (2E)-2-(ethoxymethylene)-3-oxobutanoate2-(ethoxymethyLEinecs 223-259-3ene)-3-oxobutanoateEthyl2-Acetyl-3-ethoxyacrylate>2-(ETHOXYMETHYLENE)-3-OXO-BUTANOICEthyl-(ethoxymethylene)acetoacetate

SCHEMBL1186674FNASCUBBFNCFQO-UHFFFAOYSA-NDTXSID501210782ethyl 2-ethoxymethyleneacetoacetateethyl 2-ethoxymethylene-acetoacetateethyl 2-acetyl-3-ethoxy-2-propenoateAB55626NS00047091

Database identifiers

CAS: 3788-94-1
PubChem CID: 97734
DTXSID: DTXSID501210782
EC Number: 223-259-3

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 13
Formal charge: 0
Complexity: 218

Physicochemical properties

Boiling point: 266 °C · 266°C(lit.)
Density: 1.049 · 1.049±0.06 g/cm3(Predicted)
refractive index: 1.473 to · 1.4730 to 1.4770
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to lump to clear liquid
color: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3
InChIKey: FNASCUBBFNCFQO-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=COCC)C(=O)C
CAS DataBase Reference: 3788 · 3788-94-1(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06,GHS02
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H314-H335-H412-H226
Precautionary statements: 501 · P501-P261-P273-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

hs_code: 2916399090
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS02
Hazard statements: H301+H311+H331-H314-H335-H412-H226
Precautionary statements: P501-P261-P273-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405

Chemistry & industry

Applications

UsesEthyl 2-(ethoxymethylene)acetoacetate is an active metabolite of leflunomide, a pyrimidine synthesis inhibitor with anti-inflammatory and immunomodulatory properties that reduces the number of activated central nervous system lymphocytes.