Basic information
- CAS
4619-66-3- Standard SMILES
COC(=O)C(C(C)=O)C(C)=O- InChIKey
UHCPCQYUMVLUKU-UHFFFAOYSA-N- Molecular formula
- C7H10O4
- Average molar mass
- 158.15 g/mol
- Monoisotopic mass
- 158.0579088
Names & identifiers
- Preferred name
- Methyl 2-acetylacetoacetate
- IUPAC
- methyl 2-acetyl-3-oxobutanoate
- English name
- Methyl diacetoacetate
- Molecular formula
- C7H10O4
- Molecular weight
- 158.15
Names & synonyms
Methyl 2-acetyl-3-oxobutanoateMethyl 2-acetylacetoacetateMethyl diacetoacetateMethyl diacetylacetateULU5MKD9FLUNII-ULU5MKD9FLEINECS 225-031-9Butanoic acid, 2-acetyl-3-oxo-, methyl esterBRN 1706278ACETOACETIC ACID, 2-ACETYL-, METHYL ESTERMethylester kyseliny diacetoctove [Czech]Methylester kyseliny diacetoctove
Show more names
Methyl=diacetylacetate2-Acetyl-3-oxobutyric acid methyl2-Acetyl-3-oxobutanoic acid methyl2-acetyl-3-oxo-butyric acid Methyl ester
DTXSID801967534-03-00-01780 (Beilstein Handbook Reference)2-ACETYL-3-OXOBUTANOIC ACID METHYL ESTERRefChem:157282DTXCID20119244Butanoic acid, 2-acetyl-3-oxo-, methyl ester (9CI)225-031-94619-66-3
Database identifiers
- CAS
4619-66-3- PubChem CID
- 20736
- DTXSID
DTXSID80196753- UNII
- ULU5MKD9FL
- EC Number
- 225-031-9
- Nikkaji
- J33.474J
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Boiling point
- 203.22 °C · 203.22°C (rough estimate)
- Density
- 1.1229 · 1.1229 (rough estimate)
- refractive index
- 1.461 · 1.4610 (estimate)
- pka
- 6.91 · 6.91±0.46(Predicted)
- FDA UNII
- 5 MKD9FL · ULU5MKD9FL
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-acetyl-3-oxo-, methyl ester
Butanoic acid, 2-acetyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers5 total
上海书亚医药科技有限公司400-685-9117 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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