2,3,4-Trimethylhexane
Basic information
- CAS
921-47-1- Standard SMILES
CCC(C)C(C)C(C)C- InChIKey
RUTNOQHQISEBGT-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Names & identifiers
- Preferred name
- 2,3,4-Trimethylhexane
- IUPAC
- 2,3,4-trimethylhexane
- English name
- 2,3,4-Trimethylhexane
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
2,3,4-TRIMETHYLHEXANEHexane, 2,3,4-trimethyl-EINECS 213-066-2DTXSID50870795RefChem:81339Hexane, 2,3,4trimethylDTXCID20818487213-066-2RUTNOQHQISEBGT-UHFFFAOYSA-N921-47-12,3,4-trimethyl-hexaneSCHEMBL232595
Show more names
Hexane,2,3,4-Trimethyl-2,3,4-Trimethylhexan2,3,4-Trimethylhexan (96%+)
SCHEMBL232596SCHEMBL1140019SCHEMBL1289712SCHEMBL1771907SCHEMBL4452909SCHEMBL4620572SCHEMBL5987198SCHEMBL15910517
Database identifiers
- CAS
921-47-1- PubChem CID
- 13533
- DTXSID
DTXSID50870795- EC Number
- 213-066-2
- Nikkaji
- J100.622C
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 64.4
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -116.79 °C · -116.79°C
- Boiling point
- 139.05 °C · 139.05°C
- Density
- 0.735 · 0.7350
- refractive index
- 1.412 · 1.4120
- Water Solubility
- 271.1 ug/L · 271.1ug/L(temperature not stated)
- Henry's Law Constant
- 1.4 · 1.4×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee Isooctane.
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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Compound notes
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