Basic information
- CAS
52517-92-7- Standard SMILES
C#CCC(O)CCCC- InChIKey
CNKOTDLNZPTGOY-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Names & identifiers
- Preferred name
- 1-Octyn-4-ol
- IUPAC
- oct-1-yn-4-ol
- English name
- OCT-1-YN-4-OL
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
1-Octyn-4-oloct-1-yn-4-ol52517-92-74-hydroxy-1-octyne4-hydroxy-1octyne1-octyn-4(RS)-olSCHEMBL10486157DTXSID60966956AKOS010651529DB-255854
Database identifiers
- CAS
52517-92-7- PubChem CID
- 103656
- DTXSID
DTXSID60966956- Nikkaji
- J123.980E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 98.4
Physicochemical properties
- Melting point
- -39 °C · -39°C (estimate)
- Boiling point
- 204.35 °C · 204.35°C (rough estimate)
- Density
- 0.8537 · 0.8537 (estimate)
- refractive index
- 1.4375 · 1.4375 (estimate)
- pka
- 14.29 · 14.29±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers4 total
APAC Pharmaceutical, LLC[email protected]
Leancare Ltd.[email protected]
AlliChem, LLC[email protected]
CHEMPACIFIC[email protected]
Related reactions
127 records
Compound notes
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