Basic information
- CAS
1071-81-4- Standard SMILES
CC(C)(C)CCC(C)(C)C- InChIKey
HXQDUXXBVMMIKL-UHFFFAOYSA-N- Molecular formula
- C10H22
- Average molar mass
- 142.28 g/mol
- Monoisotopic mass
- 142.1721507
Names & identifiers
- Preferred name
- 2,2,5,5-Tetramethylhexane
- IUPAC
- 2,2,5,5-tetramethylhexane
- English name
- 2,2,5,5-Tetramethylhexane
- Molecular formula
- C10H22
- Molecular weight
- 142.28
Names & synonyms
2,2,5,5-TETRAMETHYLHEXANEBineopentyl1071-81-4UNII-9XW4Y67HTR9XW4Y67HTREINECS 213-996-9DTXSID90147918RefChem:80892DTXCID4070409213-996-9HXQDUXXBVMMIKL-UHFFFAOYSA-NHexane, 2,2,5,5-tetramethyl-
Show more names
hexane,2,2,5,5-tetramethyl-
SCHEMBL363499SCHEMBL380644SCHEMBL5988532,2,5,5-tetramethyl-hexaneSCHEMBL7105534SCHEMBL9574541AKOS006272112NS00021488
Database identifiers
- CAS
1071-81-4- PubChem CID
- 14067
- DTXSID
DTXSID90147918- UNII
- 9XW4Y67HTR
- EC Number
- 213-996-9
- Nikkaji
- J113.376D
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 73.6
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure8.74 [mmHg]
Physicochemical properties
- Melting point
- -12.6 °C · -12.6°C
- Boiling point
- 137.46 °C · 137.46°C
- Density
- 0.715 · 0.7150
- refractive index
- 1.4032 · 1.4032
- Henry's Law Constant
- 1.4 · 1.4×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 5.293 · 5.293 (est)
- FDA UNII
- 9 XW4Y67HTR · 9XW4Y67HTR
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 SummaryOverexposure may cause skin and eye irritation; May have anesthetic effects (drowsiness, dizziness, and headache); [ChemSampCo MSDS]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
Alfa Chemistry1-516-6625404 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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