1,3-Heptanediol
Basic information
- CAS
23433-04-7- Standard SMILES
CCCCC(O)CCO- InChIKey
HTXVEEVTGGCUNC-UHFFFAOYSA-N- Molecular formula
- C7H16O2
- Average molar mass
- 132.2 g/mol
- Monoisotopic mass
- 132.11502975
Names & identifiers
- Preferred name
- 1,3-Heptanediol
- IUPAC
- heptane-1,3-diol
- English name
- Heptane-1,3-diol
- Molecular formula
- C7H16O2
- Molecular weight
- 132.2
Names & synonyms
1,3-Heptanediol23433-04-7RefChem:1052950heptane-1,3-diol1,3-DihydroxyheptaneSCHEMBL427481SCHEMBL1874155SCHEMBL7593215SCHEMBL8588462SCHEMBL11514311DTXSID30946088HTXVEEVTGGCUNC-UHFFFAOYSA-N
Database identifiers
- CAS
23433-04-7- PubChem CID
- 211592
- DTXSID
DTXSID30946088- Nikkaji
- J112.134K
Properties
Computed structural properties
- XLogP
- 1.1
- 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
- 140 · 140-144℃ (25 Torr)
- Density
- 0.9744 · 0.9744 (rough estimate)
- refractive index
- 1.4499 · 1.4499 (estimate)
- pka
- 14.83 · 14.83±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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