Basic information
- CAS
4032-93-3- Standard SMILES
CC(C)CCC(C)C(C)C- InChIKey
IHPXJGBVRWFEJB-UHFFFAOYSA-N- Molecular formula
- C10H22
- Average molar mass
- 142.28 g/mol
- Monoisotopic mass
- 142.1721507
Names & identifiers
- Preferred name
- Heptane, 2,3,6-trimethyl-
- IUPAC
- 2,3,6-trimethylheptane
- English name
- 2,3,6-Trimethylheptane.
- Molecular formula
- C10H22
- Molecular weight
- 142.28
Names & synonyms
Heptane, 2,3,6-trimethyl-4032-93-3DTXSID00871050RefChem:783657DTXCID608187242,3,6-TRIMETHYLHEPTANESCHEMBL482703SCHEMBL614415SCHEMBL997873SCHEMBL997874SCHEMBL3354672SCHEMBL5668286
Show more names
2,3,6-Trimethylheptane.
SCHEMBL6053195SCHEMBL9372819SCHEMBL10894484SCHEMBL23581530NS00096348Q5651197
Database identifiers
- CAS
4032-93-3- PubChem CID
- 19944
- DTXSID
DTXSID00871050- Nikkaji
- J125.033G
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 72.1
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
Physicochemical properties
- Melting point
- -53.99 °C · -53.99°C
- Boiling point
- 156.01 °C · 156.01°C
- Density
- 0.731 · 0.7310
- refractive index
- 1.4108 · 1.4108
- Henry's Law Constant
- 1.1 · 1.1×10-6 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 n-Decane.
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…