Basic information
- CAS
15725-26-5- Standard SMILES
CCOC(=O)C(=Cc1ccc(OC)cc1)C(C)=O- InChIKey
MXDVNECCWOURRH-UHFFFAOYSA-N- Molecular formula
- C14H16O4
- Average molar mass
- 248.27 g/mol
- Monoisotopic mass
- 248.10485899
Overview
See also: Ethyl 2-(4-methoxybenzylidene)acetoacetate (annotation moved to).
Names & identifiers
- Preferred name
- Ethyl 2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
- IUPAC
- ethyl 2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
- English name
- α-Acetyl-β-(4-methoxyphenyl)acrylic acid ethyl ester
- Molecular formula
- C14H16O4
- Molecular weight
- 248.27
Names & synonyms
15725-26-5ethyl 2-[(4-methoxyphenyl)methylidene]-3-oxobutanoatealpha-Acetyl-beta-(4-methoxyphenyl)acrylic acid ethyl esterSCHEMBL10851473DTXSID70327216DB-326086Butanoic acid, 2-[(4-methoxyphenyl)methylene]-3-oxo-, ethyl esterETHYL 2-(4-METHOXYBENZYLIDENE)ACETOACETATEα-Acetyl-β-(4-methoxyphenyl)acrylic acid ethyl ester2-(4-Methoxybenzylidene)acetoacetic acid ethyl ester2-(4-Methoxybenzylidene)-3-oxobutyric acid ethyl ester
Database identifiers
- CAS
15725-26-5- PubChem CID
- 367488
- DTXSID
DTXSID70327216
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 325
Experimental & physicochemical properties
LogP2.46
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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