5,5-Dimethyl-2-hexanol
Basic information
- CAS
31841-77-7- Standard SMILES
CC(O)CCC(C)(C)C- InChIKey
NMSUCVXVCHZTEH-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Names & identifiers
- Preferred name
- 5,5-Dimethyl-2-hexanol
- IUPAC
- 5,5-dimethylhexan-2-ol
- English name
- 5,5-dimethyl-2-hexanol
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
5,5-dimethyl-2-hexanol31841-77-7DTXSID10334388RefChem:298360DTXCID202854785,5-dimethylhexan-2-ol2-Hexanol, 5,5-dimethyl-1,4,4-trimethylpentanolSCHEMBL1660180SCHEMBL4392404SCHEMBL28413117NMSUCVXVCHZTEH-UHFFFAOYSA-N
Show more names
AKOS011898845
Database identifiers
- CAS
31841-77-7- PubChem CID
- 520545
- DTXSID
DTXSID10334388
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 71.1
Physicochemical properties
- Melting point
- -61.15 °C · -61.15°C (estimate)
- Boiling point
- 165.85 °C · 165.85°C
- Density
- 0.8414 · 0.8414 (estimate)
- refractive index
- 1.421 · 1.4210
- pka
- 15.25 · 15.25±0.20(Predicted)
- Henry's Law Constant
- 6.7 · 6.7×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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