Basic information
- CAS
1069-53-0- Standard SMILES
CC(C)CC(C)C(C)C- InChIKey
ODGLTLJZCVNPBU-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Overview
2,3,5-trimethylhexane is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has a role as a human metabolite. It is a volatile organic compound and an alkane. It derives from a hydride of a hexane.
Names & identifiers
- Preferred name
- 2,3,5-Trimethylhexane
- IUPAC
- 2,3,5-trimethylhexane
- English name
- 2,3,5-TRIMETHYLHEXANE
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
2,3,5-TRIMETHYLHEXANE1069-53-0Hexane, 2,3,5-trimethyl-EINECS 213-957-6CHEBI:141559DTXSID70870833RefChem:81410Hexane, 2,3,5trimethylDTXCID30818519213-957-6ODGLTLJZCVNPBU-UHFFFAOYSA-NHexane,2,3,5-trimethyl-
Show more names
2,3,5-Trimethylhexane in cyclohexane
2,3,5-trimethyl-hexane2,3,5-Trimethyl HexaneSCHEMBL582191SCHEMBL2491470SCHEMBL2496791SCHEMBL2859538SCHEMBL4620845SCHEMBL4654260
Database identifiers
- CAS
1069-53-0- PubChem CID
- 14045
- DTXSID
DTXSID70870833- ChEBI
CHEBI:141559- EC Number
- 213-957-6
- Nikkaji
- J100.621E
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
- 62.4
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure11.7 [mmHg]
Physical DescriptionLiquid; [ChemSampCo MSDS]
Physicochemical properties
- Melting point
- -127.79 °C · -127.79°C
- Boiling point
- 131.35 °C · 131.35°C
- Density
- 0.718 · 0.7180
- refractive index
- 1.4037 · 1.4037
- Henry's Law Constant
- 1.7 · 1.7×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- EPA Substance Registry System
- 2 · Hexane, 2,3,5-trimethyl- (1069-53-0)
- RIDADR
- 1993 · 1993
- HazardClass
- 3.1 · 3.1
- PackingGroup
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
Safety data
- ridadr
- 1993
- hazard_class
- 3.1
- packing_group
- II
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers2 total
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Additional notes
DefinitionChEBI: 2,3,5-trimethylhexane is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.
Related reactions
0 records
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Compound notes
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