2,4-Dimethyl-4-heptanol
Basic information
- CAS
19549-77-0- Standard SMILES
CCCC(C)(O)CC(C)C- InChIKey
QKRRAXACNUNGCF-UHFFFAOYSA-N- Molecular formula
- C9H20O
- Average molar mass
- 144.25 g/mol
- Monoisotopic mass
- 144.15141526
Names & identifiers
- Preferred name
- 2,4-Dimethyl-4-heptanol
- IUPAC
- 2,4-dimethylheptan-4-ol
- English name
- 2,4-dimethylheptan-4-ol
- Molecular formula
- C9H20O
- Molecular weight
- 144.25
Names & synonyms
2,4-Dimethylheptan-4-ol2,4-DIMETHYL-4-HEPTANOL19549-77-0DTXSID80871295RefChem:1059768DTXCID60818966243-147-84-Heptanol, 2,4-dimethyl-EINECS 243-147-8SCHEMBL4426458AKOS006273223NS00046753
Database identifiers
- CAS
19549-77-0- PubChem CID
- 29654
- DTXSID
DTXSID80871295- EC Number
- 243-147-8
- Nikkaji
- J101.300I
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 88.7
Physicochemical properties
- Melting point
- 6.15 °C · 6.15°C (estimate)
- Boiling point
- 170.5 °C · 170.5°C
- Density
- 0.821 · 0.8210
- refractive index
- 1.428 · 1.4280
- pka
- 15.38 · 15.38±0.29(Predicted)
- Henry's Law Constant
- 5.9 · 5.9×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
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Compound notes
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