Basic information
- CAS
16747-30-1- Standard SMILES
CCC(C)(C)CC(C)C- InChIKey
SVEMKBCPZYWEPH-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Names & identifiers
- Preferred name
- 2,4,4-Trimethylhexane
- IUPAC
- 2,4,4-trimethylhexane
- English name
- 2,4,4-Trimethylhexane
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
2,4,4-TRIMETHYLHEXANE16747-30-1Hexane, 2,4,4-trimethyl-EINECS 240-809-8DTXSID90168289RefChem:81985DTXCID2090780240-809-8SVEMKBCPZYWEPH-UHFFFAOYSA-NHexane,2,4,4-trimethyl-2,4,4-trimethyl-hexaneSCHEMBL100228
Show more names
2,4,4-Trimethylhexane in cyclohexane
SCHEMBL100229SCHEMBL101701SCHEMBL451286SCHEMBL637701SCHEMBL1855538SCHEMBL4621480SCHEMBL5026262SCHEMBL6278524
Database identifiers
- CAS
16747-30-1- PubChem CID
- 28024
- DTXSID
DTXSID90168289- EC Number
- 240-809-8
- Nikkaji
- J44.169D
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 70.1
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -113.37 °C · -113.37°C
- Boiling point
- 130.66 °C · 130.66°C
- Density
- 0.72 · 0.7200
- refractive index
- 1.4052 · 1.4052
- Henry's Law Constant
- 1.5 · 1.5×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…