2,6-Heptanediol

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Basic information

CAS: 5969-12-0
Standard SMILES: CC(O)CCCC(C)O
InChIKey: OZIMXLFSRSPFAS-UHFFFAOYSA-N
Molecular formula: C7H16O2
Average molar mass: 132.2 g/mol
Monoisotopic mass: 132.11502975

Names & identifiers

Preferred name: 2,6-Heptanediol
IUPAC: heptane-2,6-diol

Names & synonyms

2,6-Heptanediol5969-12-0DTXSID60317449RefChem:248605DTXCID50268572heptane-2,6-diolNSC315628SCHEMBL424751SCHEMBL10746347SCHEMBL10880731SCHEMBL11146812MFCD24506226

Show more names

NSC-315628SY566762DB-063465I84893

Database identifiers

CAS: 5969-12-0
PubChem CID: 330067
DTXSID: DTXSID60317449
Nikkaji: J112.141C

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 55.9

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Compound notes

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