Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester
Basic information
- CAS
98491-15-7- Standard SMILES
C#CC(C)(CC)OC(=O)C(Cl)(Cl)Cl- InChIKey
CEBMSOIOJPXFRK-UHFFFAOYSA-N- Molecular formula
- C8H9Cl3O2
- Average molar mass
- 243.5 g/mol
- Monoisotopic mass
- 241.966813
Names & identifiers
- Preferred name
- Acetic acid, trichloro-, 1-ethyl-1-methyl-2-propynyl ester
- IUPAC
- 3-methylpent-1-yn-3-yl 2,2,2-trichloroacetate
Names & synonyms
98491-15-7ACETIC ACID, TRICHLORO-, 1-ETHYL-1-METHYL-2-PROPYNYL ESTERRefChem:1075846BRN 1709499Trichloroacetic acid 1-ethyl-1-methyl-2-propynyl ester4-02-00-00516 (Beilstein Handbook Reference)DTXSID709132543-methylpent-1-yn-3-yl trichloroacetate
Database identifiers
- CAS
98491-15-7- PubChem CID
- 57405
- DTXSID
DTXSID70913254
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 248
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Compound notes
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