8-Fluoro-3-methyloctanoic acid
Basic information
- CAS
462-12-4- Standard SMILES
CC(CCCCCF)CC(=O)O- InChIKey
CMZDDIWNZWUROZ-UHFFFAOYSA-N- Molecular formula
- C9H17FO2
- Average molar mass
- 176.23 g/mol
- Monoisotopic mass
- 176.12125794
Names & identifiers
- Preferred name
- 8-Fluoro-3-methyloctanoic acid
- IUPAC
- 8-fluoro-3-methyloctanoic acid
- English name
- 8-fluoro-3-methyl-octanoic acid
- Molecular formula
- C9H17FO2
- Molecular weight
- 176.23
Names & synonyms
8-Fluoro-3-methyloctanoic acid462-12-4DTXSID00963520RefChem:1074697DTXCID701391269BRN 1762558OCTANOIC ACID, 8-FLUORO-3-METHYL-4-02-00-01028 (Beilstein Handbook Reference)CMZDDIWNZWUROZ-UHFFFAOYSA-NAKOS0062773718-fluoro-3-methyl-octanoic acid
Database identifiers
- CAS
462-12-4- PubChem CID
- 10011
- DTXSID
DTXSID00963520- Nikkaji
- J64.739J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Boiling point
- 97 · 97-98 °C(Press: 0.15 Torr)
- Density
- 0.992 · 0.992±0.06 g/cm3(Predicted)
- pka
- 4.79 · 4.79±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
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