1,4-Heptanediol
Basic information
- CAS
40646-07-9- Standard SMILES
CCCC(O)CCCO- InChIKey
OGRCRHSHBFQRKO-UHFFFAOYSA-N- Molecular formula
- C7H16O2
- Average molar mass
- 132.2 g/mol
- Monoisotopic mass
- 132.11502975
Names & identifiers
- Preferred name
- 1,4-Heptanediol
- IUPAC
- heptane-1,4-diol
- English name
- 1,4-heptanediol
- Molecular formula
- C7H16O2
- Molecular weight
- 132.2
Names & synonyms
1,4-Heptanediol40646-07-9SCHEMBL426007SCHEMBL735059SCHEMBL1878108SCHEMBL6440574SCHEMBL7762377SCHEMBL9523693OGRCRHSHBFQRKO-UHFFFAOYSA-NDTXSID901350706AKOS017517707
Database identifiers
- CAS
40646-07-9- PubChem CID
- 4367106
- DTXSID
DTXSID901350706- Nikkaji
- J112.135I
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 54.9
Physicochemical properties
- Melting point
- 44.24 °C · 44.24°C (estimate)
- Boiling point
- 233.16 °C · 233.16°C (rough estimate)
- Density
- 0.951 · 0.9510
- refractive index
- 1.452 · 1.4520
- pka
- 15.09 · 15.09±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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