Basic information
- CAS
327-69-5- Standard SMILES
CC(C)CCOC(=O)C(F)(F)F- InChIKey
UOUKEYVAKRKVQA-UHFFFAOYSA-N- Molecular formula
- C7H11F3O2
- Average molar mass
- 184.16 g/mol
- Monoisotopic mass
- 184.07111408
Names & identifiers
- Preferred name
- Trifluoroacetic acid, 3-methylbutyl ester
- IUPAC
- 3-methylbutyl 2,2,2-trifluoroacetate
- English name
- Acetic acid, 2,2,2-trifluoro-, 3-Methylbutyl ester
- Molecular formula
- C7H11F3O2
- Molecular weight
- 184.16
Names & synonyms
Trifluoroacetic acid, 3-methylbutyl ester327-69-5Acetic acid, trifluoro-, 3-methylbutyl ester3-methylbutyl 2,2,2-trifluoroacetateIsopentyl trifluoroacetateIsopentyl trifluoroacetate #3-Methylbutyl trifluoroacetateSCHEMBL14577198DTXSID203343993-Methyl-1-butanol, trifluoroacetateAcetic acid, trifluoro-3-methylbutyl esterAcetic acid, 2,2,2-trifluoro-, 3-Methylbutyl ester
Database identifiers
- CAS
327-69-5- PubChem CID
- 520588
- DTXSID
DTXSID20334399- Nikkaji
- J339.296A
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Boiling point
- 118 · 118-120 °C
- Density
- 1.12 · 1.120±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers2 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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