Basic information
- CAS
4089-71-8- Standard SMILES
CC(CCO)CCCO- InChIKey
SQAJRDHPLTWZQT-UHFFFAOYSA-N- Molecular formula
- C7H16O2
- Average molar mass
- 132.2 g/mol
- Monoisotopic mass
- 132.11502975
Names & identifiers
- Preferred name
- 1,6-Hexanediol, 3-methyl-
- IUPAC
- 3-methylhexane-1,6-diol
- English name
- 1,6-Hexanediol, 3-methyl-
- Molecular formula
- C7H16O2
- Molecular weight
- 132.2
Names & synonyms
3-methylhexane-1,6-diol1,6-Hexanediol, 3-methyl-4089-71-83-methyl-1,6-hexanediolNSC617053SCHEMBL62567SCHEMBL7197208SCHEMBL8972826SCHEMBL9845856SCHEMBL11517649SCHEMBL27501651SQAJRDHPLTWZQT-UHFFFAOYSA-N
Show more names
DTXSID401350749NSC-617053
Database identifiers
- CAS
4089-71-8- PubChem CID
- 357571
- DTXSID
DTXSID401350749- Nikkaji
- J803.217C
Properties
Computed structural properties
- XLogP
- 0.7
- 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
- 0.9744 · 0.9744 (rough estimate)
- refractive index
- 1.4425 · 1.4425 (estimate)
- pka
- 15.11 · 15.11±0.10(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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