1,3-Hexanediol
Basic information
- CAS
21531-91-9- Standard SMILES
CCCC(O)CCO- InChIKey
AVIYEYCFMVPYST-UHFFFAOYSA-N- Molecular formula
- C6H14O2
- Average molar mass
- 118.17 g/mol
- Monoisotopic mass
- 118.09937969
Names & identifiers
- Preferred name
- 1,3-Hexanediol
- IUPAC
- hexane-1,3-diol
- English name
- 1,3-Hexanediol
- Molecular formula
- C6H14O2
- Molecular weight
- 118.17
Names & synonyms
1,3-Hexanediol21531-91-9BRN 1732521H3X88I4M49UNII-H3X88I4M494-01-00-02555 (Beilstein Handbook Reference)RefChem:72847(+-)-1,3-HEXANEDIOLAVIYEYCFMVPYST-UHFFFAOYSA-Nhexane-1,3-diol3-hexanediolSCHEMBL114095
Show more names
4-Ethyl-1,3-butanediol
SCHEMBL735966SCHEMBL1871548SCHEMBL2884774SCHEMBL5188324SCHEMBL5637330SCHEMBL6433037SCHEMBL6436151SCHEMBL17416794
Database identifiers
- CAS
21531-91-9- PubChem CID
- 210704
- DTXSID
DTXSID20944139- UNII
- H3X88I4M49
- Nikkaji
- J112.128F
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 45.8
Physicochemical properties
- Melting point
- 26.38 °C · 26.38°C (estimate)
- Boiling point
- 221.7 °C · 221.7°C (rough estimate)
- Density
- 0.958 · 0.9580
- refractive index
- 1.4455 · 1.4455
- pka
- 14.83 · 14.83±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 X88I4M49 · H3X88I4M49
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesHexane-1,3-diol is useful in the preparation of dual peroxisome proliferator-activated receptors γ and δ agonists as novel euglycemic agents with a reduced weight gain profile.
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Compound notes
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