Basic information
- CAS
3249-53-4- Standard SMILES
CCOC(=O)C=CC(=O)O- InChIKey
XLYMOEINVGRTEX-UHFFFAOYSA-N- Molecular formula
- C6H8O4
- Average molar mass
- 144.12 g/mol
- Monoisotopic mass
- 144.04225873
Names & identifiers
- Preferred name
- 4-Ethoxy-4-oxobut-2-enoic acid
- IUPAC
- 4-ethoxy-4-oxobut-2-enoic acid
- English name
- 2-Butenedioic acid, monoethyl ester
- Molecular formula
- C6H8O4
- Molecular weight
- 144.13
Names & synonyms
4-ethoxy-4-oxobut-2-enoic acidDTXSID10444853249-53-4DTXCID9024485RefChem:1070588(2Z)-4-ethoxy-4-oxobut-2-enoic acidMONOETHYL (2Z)-2-BUTENEDIOATEbut-2-enedioic acid monoethyl ester2-Butenedioic acid (2Z)-, monoethyl esterSCHEMBL60569SCHEMBL8678149CHEMBL3188441
Show more names
2-Butenedioic acid, monoethyl ester
SCHEMBL10401938XLYMOEINVGRTEX-UHFFFAOYSA-N4-ethoxy-4-oxo-but-2-enoic acidAKOS030228447(2Z)-2-Butenedioic Acid 1-Ethyl EsterDB-0464944-Ethoxy-4-oxobut-2-enoic acid (mixture of cis/trans)
Database identifiers
- CAS
3249-53-4- PubChem CID
- 41331
- DTXSID
DTXSID1044485- ChEMBL
CHEMBL3188441
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Boiling point
- 261.554 · 261.554±23.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.208 · 1.208±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.453 · 3.453±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Suppliers1 total
济南尚博医药股份有限公司0531-61320525 15866703830 · [email protected]
Related reactions
8 records
Compound notes
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