Basic information
- CAS
21597-32-0- Standard SMILES
CC(=O)CC(=O)OCC=C(C)C- InChIKey
HWIAQCZAVCBIHB-UHFFFAOYSA-N- Molecular formula
- C9H14O3
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.09429431
Names & identifiers
- Preferred name
- 3-Methylbut-2-en-1-yl 3-oxobutanoate
- IUPAC
- 3-methylbut-2-enyl 3-oxobutanoate
- English name
- 3-Methyl-2-buten-1-yl acetacetate
- Molecular formula
- C9H14O3
- Molecular weight
- 170.21
Names & synonyms
21597-32-03-METHYLBUT-2-EN-1-YL 3-OXOBUTANOATEDTXSID00400263RefChem:281064DTXCID903511193-methylbut-2-enyl 3-oxobutanoate3-Methyl-2-buten-1-yl acetacetateMFCD01318628Acetoacetic acid 3-methyl-2-butenyl esterSCHEMBL57966363-methyl-2-butenyl acetoacetateHWIAQCZAVCBIHB-UHFFFAOYSA-N
Show more names
3-METHYL-2-BUTEN-1-YL ACETOACETATEButanoic acid, 3-oxo-, 3-methyl-2-buten-1-yl ester
AKOS0063447003-oxo-butyric acid 3-methyl-but-2-enyl esterH54439
Database identifiers
- CAS
21597-32-0- PubChem CID
- 4173429
- DTXSID
DTXSID00400263- Nikkaji
- J393.205B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Boiling point
- 78 · 78-79 °C(Press: 25 Torr)
- Density
- 1.0093 g/cm3 · 1.0093 g/cm3(Temp: 15 °C)
- pka
- 10.6 · 10.60±0.46(Predicted)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety data
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
Chemistry & industry
Suppliers3 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
3 records
Compound notes
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