Basic information
- CAS
1116-90-1- Standard SMILES
C=CC/C(C)=C/C- InChIKey
JBVMSEMQJGGOFR-FNORWQNLSA-N- Molecular formula
- C7H12
- Average molar mass
- 96.17 g/mol
- Monoisotopic mass
- 96.09390038
Names & identifiers
- Preferred name
- 1,4-Hexadiene, 4-methyl-, cis-
- IUPAC
- (4E)-4-methylhexa-1,4-diene
- English name
- 4-methyl-1,4-hexadien
- Molecular formula
- C7H12
- Molecular weight
- 96.17
Names & synonyms
cis-4-Methyl-1,4-hexadiene1116-90-11,4-Hexadiene, 4-methyl-, cis-cis4Methyl1,4hexadieneRefChem:4169624-Methyl-1,4-hexadiene4-methyl-1,4-hexadien1,4-Hexadiene, 4-methyl-(4E)-4-methylhexa-1,4-dieneSCHEMBL206561JBVMSEMQJGGOFR-FNORWQNLSA-NDTXSID301009377
Show more names
(Z,E)-4-methylhexa-1,4-diene
(4E)-4-Methyl-1,4-hexadiene #AKOS006275384761-76-2
Database identifiers
- CAS
1116-90-1- PubChem CID
- 5367525
- DTXSID
DTXSID301009377- Nikkaji
- J102.040D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 78
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesDensity
Physicochemical properties
- Boiling point
- 91 · 91-93 °C
- Density
- 0.725 · 0.725±0.06 g/cm3(Predicted)
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 1,4-Hexadiene.
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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