4-Methylhex-2-yne
Basic information
- CAS
20198-49-6- Standard SMILES
CC#CC(C)CC- InChIKey
ABEXZFRJQJSEBW-UHFFFAOYSA-N- Molecular formula
- C7H12
- Average molar mass
- 96.17 g/mol
- Monoisotopic mass
- 96.09390038
Names & identifiers
- Preferred name
- 4-Methylhex-2-yne
- IUPAC
- 4-methylhex-2-yne
- English name
- 4-METHYL-2-HEXYNE
- Molecular formula
- C7H12
- Molecular weight
- 96.17
Names & synonyms
4-methylhex-2-yne20198-49-6DTXSID20942271RefChem:1071169DTXCID3013706814-Methyl-2-hexyne2-Hexyne, 4-methyl-SCHEMBL1119732SCHEMBL2121440SCHEMBL8384135SCHEMBL8603363SCHEMBL10493899
Show more names
ABEXZFRJQJSEBW-UHFFFAOYSA-NAKOS006272364
Database identifiers
- CAS
20198-49-6- PubChem CID
- 140653
- DTXSID
DTXSID20942271- Nikkaji
- J102.034J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 89.1
Physicochemical properties
- Melting point
- -107.6 °C · -107.6°C
- Boiling point
- 99.54 °C · 99.54°C
- Density
- 0.7341 · 0.7341
- refractive index
- 1.4144 · 1.4144
- Henry's Law Constant
- 2.5 · 2.5×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
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Compound notes
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