Basic information
- CAS
4387-61-5- Standard SMILES
C=C(C)COC(=O)C(C)(C)C(=O)C(C)C- InChIKey
FSXGYMLVUVNGJH-UHFFFAOYSA-N- Molecular formula
- C12H20O3
- Average molar mass
- 212.28 g/mol
- Monoisotopic mass
- 212.1412445
Overview
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Names & identifiers
- Preferred name
- Pentanoic acid, 2,2,4-trimethyl-3-oxo-, 2-methyl-2-propen-1-yl ester
- IUPAC
- 2-methylprop-2-enyl 2,2,4-trimethyl-3-oxopentanoate
- English name
- 2,2,4-Trimethyl-3-oxovaleric acid 2-methylallyl ester
- Molecular formula
- C12H20O3
- Molecular weight
- 212.29
Names & synonyms
Methallyl 2,2,4-trimethyl-3-ketopentanoate2-Methylallyl 2,2,4-trimethyl-3-ketovalerateDTXSID1063439Pentanoic acid, 2,2,4-trimethyl-3-oxo-, 2-methyl-2-propen-1-yl esterPentanoic acid, 2,2,4-trimethyl-3-oxo-, 2-methyl-2-propenyl esterRefChem:171438DTXCID20402844387-61-52,2,4-Trimethyl-3-oxovaleric acid 2-methylallyl esterFSXGYMLVUVNGJH-UHFFFAOYSA-N2-METHYLPROP-2-EN-1-YL 2,2,4-TRIMETHYL-3-OXOPENTANOATE
Database identifiers
- CAS
4387-61-5- PubChem CID
- 78095
- DTXSID
DTXSID1063439- Nikkaji
- J421.722E
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- EPA Substance Registry System
- 2 · 2-Methylallyl 2,2,4-trimethyl-3-ketovalerate (4387-61-5)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPentanoic acid, 2,2,4-trimethyl-3-oxo-, 2-methyl-2-propen-1-yl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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