Basic information
- CAS
62016-34-6- Standard SMILES
CC(C)CCCC(C)C(C)C- InChIKey
XJKKSYAVEVAGFX-UHFFFAOYSA-N- Molecular formula
- C11H24
- Average molar mass
- 156.31 g/mol
- Monoisotopic mass
- 156.18780077
Names & identifiers
- Preferred name
- Octane, 2,3,7-trimethyl-
- IUPAC
- 2,3,7-trimethyloctane
- English name
- Octane,2,3,7-trimethyl-
- Molecular formula
- C11H24
- Molecular weight
- 156.31
Names & synonyms
Octane, 2,3,7-trimethyl-62016-34-6DTXSID40880747RefChem:855940DTXCID6010221082,3,7-TRIMETHYLOCTANE2,3,7-trimethyl octane2,3,7-trimethyl-octane2,3,7-Trimethyloctane #SCHEMBL4985635SCHEMBL17607540LMFA11000620
Show more names
Trimethyloctane, 2,3,7-Octane,2,3,7-trimethyl-
NS00096331
Database identifiers
- CAS
62016-34-6- PubChem CID
- 43867
- DTXSID
DTXSID40880747- Nikkaji
- J125.013B
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 82
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -57.06 °C · -57.06°C (estimate)
- Boiling point
- 179 °C · 179°C
- Density
- 0.7411 · 0.7411
- refractive index
- 1.4162 · 1.4162
- Henry's Law Constant
- 9.8 · 9.8×10-7 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.
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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