Basic information
- CAS
4339-05-3- Standard SMILES
C#CC(C)(O)CCC- InChIKey
DTGUZRPEDLHAAO-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Names & identifiers
- Preferred name
- 3-Methyl-1-hexyn-3-ol
- IUPAC
- 3-methylhex-1-yn-3-ol
- English name
- 3-Methyl-1-hexen-3-ol
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
3-Methyl-1-hexyn-3-ol1-HEXYN-3-OL, 3-METHYL-EthynylmethylpropylcarbinolMethylpropylethynylcarbinol3-Methyl-1-hexyne-3-olNSC 9470BRN 17404244-01-00-02252 (Beilstein Handbook Reference)RefChem:94699DTGUZRPEDLHAAO-UHFFFAOYSA-N3-methylhex-1-yn-3-ol4339-05-3
Show more names
3-methyl-1-hexyn-3-o3-Methyl-1-hexen-3-ol
3-methyl-hex-1-yn-3-ol3-Methyl-hexin-(1)-ol-(3)NSC94703-Methyl-hexin-(1)-ol-(3) [German]SCHEMBL236550DTXSID401032189NSC-9470MFCD00014393
Database identifiers
- CAS
4339-05-3- PubChem CID
- 20347
- DTXSID
DTXSID401032189- Nikkaji
- J77.690D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 109
Physicochemical properties
- Melting point
- -20.62 °C · -20.62°C (estimate)
- Boiling point
- 137 °C · 137°C
- Density
- 0 · 0,862 g/cm3
- refractive index
- 1.4338 · 1.4338
Chemistry & industry
Suppliers2 total
重庆诺森医药有限公司15310618205 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
14 records
Compound notes
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