Pentanoic acid, 2-methyl, 1-methylethyl ester
Basic information
- CAS
6639-15-2- Standard SMILES
CCCC(C)C(=O)OC(C)C- InChIKey
YMNGEPZQGKVOMK-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- Pentanoic acid, 2-methyl, 1-methylethyl ester
- IUPAC
- propan-2-yl 2-methylpentanoate
Names & synonyms
Pentanoic acid, 2-methyl, 1-methylethyl ester6639-15-2NSC17878Valproic Acid Impurity Fisopropyl 2-methylpentanoateSCHEMBL3912864SCHEMBL4787362SCHEMBL27756195DTXSID601041390NSC-17878AKOS012565098
Database identifiers
- CAS
6639-15-2- PubChem CID
- 226896
- DTXSID
DTXSID601041390- Nikkaji
- J3.128.668I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 119
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…