4,6-Heptadiyn-3-one
Basic information
- CAS
29743-27-9- Standard SMILES
C#CC#CC(=O)CC- InChIKey
TXQOFPBBUQTJSD-UHFFFAOYSA-N- Molecular formula
- C7H6O
- Average molar mass
- 106.12 g/mol
- Monoisotopic mass
- 106.04186481
Names & identifiers
- Preferred name
- 4,6-Heptadiyn-3-one
- IUPAC
- hepta-4,6-diyn-3-one
- English name
- 4,6-Heptadiyn-3-one
- Molecular formula
- C7H6O
- Molecular weight
- 106.12
Names & synonyms
4,6-Heptadiyn-3-oneDTXSID8033930029743-27-9RefChem:285989DTXCID80290381TXQOFPBBUQTJSD-UHFFFAOYSA-Nhepta-4,6-diyn-3-one3-oxo-4,6-heptadiyneSCHEMBL29699715
Database identifiers
- CAS
29743-27-9- PubChem CID
- 555285
- DTXSID
DTXSID80339300- Nikkaji
- J100.788B
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Boiling point
- 156.3 · 156.3±23.0 °C(Predicted)
- Density
- 0.98 · 0.980±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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