4,5-Dimethyl-1-hexene
Basic information
- CAS
16106-59-5- Standard SMILES
C=CCC(C)C(C)C- InChIKey
UFWIBUBEFUNVNI-UHFFFAOYSA-N- Molecular formula
- C8H16
- Average molar mass
- 112.21 g/mol
- Monoisotopic mass
- 112.12520051
Overview
4,5-dimethyl-1-hexene is an alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively. It has a role as a metabolite. It derives from a hydride of a 1-hexene.
Names & identifiers
- Preferred name
- 4,5-Dimethyl-1-hexene
- IUPAC
- 4,5-dimethylhex-1-ene
- English name
- 4,5-DIMETHYL-1-HEXENE
- Molecular formula
- C8H16
- Molecular weight
- 112.21
Names & synonyms
4,5-DIMETHYL-1-HEXENE4,5-dimethylhex-1-ene1-Hexene, 4,5-dimethyl-CHEBI:87517DTXSID60871253NSC 244854RefChem:96524DTXCID40818924UFWIBUBEFUNVNI-UHFFFAOYSA-N16106-59-5S9BXB99N8XNSC-244854
Show more names
NSC244854UNII-S9BXB99N8XSCHEMBL3541800SCHEMBL3899591SCHEMBL4821004SCHEMBL5934985AKOS006272395LS-13493
Database identifiers
- CAS
16106-59-5- PubChem CID
- 27683
- DTXSID
DTXSID60871253- ChEBI
CHEBI:87517- UNII
- S9BXB99N8X
- Nikkaji
- J113.144C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 62.4
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
Physical DescriptionLiquid; [ChemSampCo MSDS]
Physicochemical properties
- Melting point
- -103.01 °C · -103.01°C (estimate)
- Boiling point
- 120.2 °C · 120.2°C (estimate)
- Density
- 0.724 · 0.7240
- refractive index
- 1.412 · 1.4120
- Henry's Law Constant
- 1.2 · 1.2×10-5 mol/(m3Pa) at 25℃, Yaws (2003)
- FDA UNII
- 9 BXB99N8X · S9BXB99N8X
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 SummaryHighly flammable; Overexposure may cause skin and eye irritation; May have anesthetic effects (drowsiness, dizziness, and headache); [ChemSampCo MSDS] See 1-Hexene.
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemistry & industry
Additional notes
DefinitionChEBI: An alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively.
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