1,3-Dioxolane-2-heptanenitrile, alpha-methyl-delta-oxo-2-phenyl-
Basic information
- CAS
58422-90-5- Standard SMILES
CC(C#N)CCC(=O)CCC1(c2ccccc2)OCCO1- InChIKey
RXCQJNYVWMHMEO-UHFFFAOYSA-N- Molecular formula
- C17H21NO3
- Average molar mass
- 287.35 g/mol
- Monoisotopic mass
- 287.15214353
Names & identifiers
- Preferred name
- 1,3-Dioxolane-2-heptanenitrile, alpha-methyl-delta-oxo-2-phenyl-
- IUPAC
- 2-methyl-5-oxo-7-(2-phenyl-1,3-dioxolan-2-yl)heptanenitrile
- English name
- α-Methyl-δ-oxo-2-phenyl-1,3-dioxolane-2-heptanenitrile
- Molecular formula
- C17H21NO3
- Molecular weight
- 287.35
Names & synonyms
58422-90-52-Methyl-5-oxo-7-(2-phenyl-[1,3]dioxolan-2-yl)-heptanenitrileRXCQJNYVWMHMEO-UHFFFAOYSA-NDTXSID701337528alpha-Methyl-delta-oxo-2-phenyl-1,3-dioxolane-2-heptanenitrile1,3-Dioxolane-2-heptanenitrile, .alpha.-methyl-.delta.-oxo-2-phenyl-DB-2464602-Methyl-5-oxo-7-(2-phenyl-1,3-dioxolan-2-yl)heptanenitrile #α-Methyl-δ-oxo-2-phenyl-1,3-dioxolane-2-heptanenitrile1,3-Dioxolane-2-heptanenitrile, α-methyl-δ-oxo-2-phenyl-
Database identifiers
- CAS
58422-90-5- PubChem CID
- 590937
- DTXSID
DTXSID701337528- Nikkaji
- J146.807C
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 386
Physicochemical properties
- Boiling point
- 458.7 · 458.7±40.0 °C(Predicted)
- Density
- 1.101 · 1.101±0.06 g/cm3(Predicted)
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Compound notes
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