Basic information
- CAS
36566-80-0- Standard SMILES
CCC#CC(C)C- InChIKey
POBOUPFSQKXZFZ-UHFFFAOYSA-N- Molecular formula
- C7H12
- Average molar mass
- 96.17 g/mol
- Monoisotopic mass
- 96.09390038
Names & identifiers
- Preferred name
- 2-Methylhex-3-yne
- IUPAC
- 2-methylhex-3-yne
- English name
- 2-Methyl-3-hexyne
- Molecular formula
- C7H12
- Molecular weight
- 96.17
Names & synonyms
2-methylhex-3-yneDTXSID30871381RefChem:1063827DTXCID208190502-Methyl-3-hexyne36566-80-03-Hexyne, 2-methyl-Ethylisopropyl-acetylen2-Methyl-3-hexyne #SCHEMBL37827SCHEMBL136867SCHEMBL645472
Show more names
3-hexyne,2-methyl-2-methyl-hex-3-yne2-METHYL-3-HEXYNE2-METHYL-3-HEXYNE2-METHYL-3-HEXYNE2-METHYL-3-HEXYNE
SCHEMBL645473SCHEMBL1191223SCHEMBL1409155SCHEMBL7278057POBOUPFSQKXZFZ-UHFFFAOYSA-NAKOS006274575
Database identifiers
- CAS
36566-80-0- PubChem CID
- 520802
- DTXSID
DTXSID30871381- Nikkaji
- J450.727D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 87.1
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -116.6 °C · -116.6°C
- Boiling point
- 95.2 °C · 95.2°C
- Density
- 0.7204 · 0.7204
- refractive index
- 1.4094 · 1.4094
- Water Solubility
- 173.1 mg/L · 173.1mg/L(25 ºC)
- Henry's Law Constant
- 2.2 · 2.2×10-4 mol/(m3Pa) at 25℃, Plyasunov and Shock (2000)
Chemistry & industry
Suppliers4 total
HONEST JOY HOLDINGS LIMITED[email protected]
GFS化学品公司[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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