7-Ethyl-3-propan-2-ylcyclohepta-1,3,5-triene
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Basic information
- CAS
40991-53-5- Standard SMILES
CCC1C=CC=C(C(C)C)C=C1- InChIKey
KOWPGPGDXZTGRW-UHFFFAOYSA-N- Molecular formula
- C12H18
- Average molar mass
- 162.27 g/mol
- Monoisotopic mass
- 162.14085057
Names & identifiers
- Preferred name
- 7-Ethyl-3-propan-2-ylcyclohepta-1,3,5-triene
- IUPAC
- 7-ethyl-3-propan-2-ylcyclohepta-1,3,5-triene
- English name
- 1,3,5-Cycloheptatriene,7-ethyl-3-(1-methylethyl)-(9CI)
- Molecular formula
- C12H18
- Molecular weight
- 162.27
Names & synonyms
1,3,5-Cycloheptatriene, 7-ethyl-3-(1-methylethyl)-1,3,5-Cycloheptatriene,7-ethyl-3-(1-methylethyl)-(9CI)
Database identifiers
- CAS
40991-53-5- PubChem CID
- 45096180
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Boiling point
- 222.1 · 222.1±7.0 °C(Predicted)
- Density
- 0.846 · 0.846±0.06 g/cm3(Predicted)
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Compound notes
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