Basic information
- CAS
16747-28-7- Standard SMILES
CCCC(C)(C)C(C)C- InChIKey
DJYSEQMMCZAKGT-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Names & identifiers
- Preferred name
- 2,3,3-Trimethylhexane
- IUPAC
- 2,3,3-trimethylhexane
- English name
- 2,3,3-Trimethylhexane
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
2,3,3-TRIMETHYLHEXANE16747-28-7Hexane, 2,3,3-trimethyl-EINECS 240-808-2DTXSID30168288RefChem:81194DTXCID3090779240-808-2DJYSEQMMCZAKGT-UHFFFAOYSA-N2,3,3-trimethyl-hexaneSCHEMBL583105SCHEMBL1973430
Show more names
2,3,3-Teimethylhexane2,3,3-Trimethylheptane2,3,3-Trimethylhexane in cyclohexane
SCHEMBL1993045SCHEMBL2498791SCHEMBL3034529SCHEMBL4620245SCHEMBL4621459SCHEMBL10464200SCHEMBL12477395AKOS006275686
Database identifiers
- CAS
16747-28-7- PubChem CID
- 28023
- DTXSID
DTXSID30168288- EC Number
- 240-808-2
- Nikkaji
- J100.618E
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
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure9.83 [mmHg]
Physical DescriptionLiquid; [ChemSampCo MSDS]
Physicochemical properties
- Melting point
- -116.79 °C · -116.79°C
- Boiling point
- 137.69 °C · 137.69°C
- Density
- 0.734 · 0.7340
- refractive index
- 1.4119 · 1.4119
- 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 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
Downstream products
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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