Basic information
- CAS
32941-30-3- Standard SMILES
CCCCCCC(=O)c1ccncc1- InChIKey
MLBWTXHUVGBPNL-UHFFFAOYSA-N- Molecular formula
- C12H17NO
- Average molar mass
- 191.27 g/mol
- Monoisotopic mass
- 191.13101417
Names & identifiers
- Preferred name
- 1-(4-Pyridinyl)-1-heptanone
- IUPAC
- 1-pyridin-4-ylheptan-1-one
- English name
- 1-(4-Pyridyl)heptan-1-one
- Molecular formula
- C12H17NO
- Molecular weight
- 191.27
Names & synonyms
32941-30-31-HEPTANONE, 1-(4-PYRIDYL)-DTXSID40186594RefChem:10544741-(4-Pyridinyl)-1-heptanoneDTXCID801090851-(Pyridin-4-yl)heptan-1-one1-pyridin-4-ylheptan-1-one1-(4-Pyridyl)heptan-1-one4-HeptanoylpyridineHeptyl 4-pyridyl ketonePyridine, 4-heptanoyl-
Show more names
1-Pyridin-4-yl-heptan-1-one1-Heptanone, 1-(4-pyridinyl)-
Ketone, heptyl 4-pyridyl1-(4-Pyridyl)-1-heptanoneBRN 0129581orb1986792SCHEMBL29959715AKOS011915324SB54022T29299
Database identifiers
- CAS
32941-30-3- PubChem CID
- 36282
- DTXSID
DTXSID40186594- Nikkaji
- J49.369D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Boiling point
- 327.03 °C · 327.03°C (rough estimate)
- Density
- 1.0096 · 1.0096 (rough estimate)
- refractive index
- 1.522 · 1.5220 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 3.26 · 3.26±0.10(Predicted)
Chemistry & industry
Suppliers4 total
HBCChem, Inc.+1-510-219-6317 · [email protected]
北京珐默兹医药科技有限公司010-80339217; 13331045123 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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