Basic information
- CAS
90380-55-5- Standard SMILES
CCCC(C)OC(=O)C(Cl)Cl- InChIKey
BSBLGRPLLFXELO-UHFFFAOYSA-N- Molecular formula
- C7H12Cl2O2
- Average molar mass
- 199.07 g/mol
- Monoisotopic mass
- 198.021435
Names & identifiers
- Preferred name
- 1-Methylbutyl dichloroacetate
- IUPAC
- pentan-2-yl 2,2-dichloroacetate
Names & synonyms
1-Methylbutyl dichloroacetateDichloroacetic acid, 2-pentyl ester90380-55-5DTXSID80336990Acetic acid, dichloro, 1-methylbutyl esterRefChem:232015DTXCID50288078BSBLGRPLLFXELO-UHFFFAOYSA-NPentan-2-yl dichloroacetate1-Methylbutyl dichloroacetate #SCHEMBL16376236
Database identifiers
- CAS
90380-55-5- PubChem CID
- 537751
- DTXSID
DTXSID80336990
Properties
Computed structural properties
- XLogP
- 3.1
- 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
- 126
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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