1,3,6-Heptatriene
Basic information
- CAS
1002-27-3- Standard SMILES
C=C/C=C/CC=C- InChIKey
CXHZYOISZDAYCU-FNORWQNLSA-N- Molecular formula
- C7H10
- Average molar mass
- 94.15 g/mol
- Monoisotopic mass
- 94.07825032
Names & identifiers
- Preferred name
- 1,3,6-Heptatriene
- IUPAC
- (3E)-hepta-1,3,6-triene
- English name
- 1,3,6-HEPTATRIENE
- Molecular formula
- C7H10
- Molecular weight
- 94.15
Names & synonyms
1,3,6-Heptatriene1002-27-3RefChem:1052620(3E)-hepta-1,3,6-triene(3E)-1,3,6-HeptatrieneSCHEMBL1001754SCHEMBL1081278SCHEMBL1114068(3E)-1,3,6-Heptatriene #CXHZYOISZDAYCU-FNORWQNLSA-NDTXSID301377037AKOS006274621
Database identifiers
- CAS
1002-27-3- PubChem CID
- 5367381
- DTXSID
DTXSID301377037
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 78
Physicochemical properties
- Boiling point
- 101.219 · 101.219±10.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.8079 g/cm³ · 0.8079 g/cm³(Temp: 25 °C)
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Compound notes
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