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CAS No.: | 1701-73-1 |
---|---|
Name: | 1-(4-Pyridinyl)pentane-1-one |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C10H13 N O |
Molecular Weight: | 163.24 |
Synonyms: | 1-Pentanone,1-(4-pyridyl)- (7CI,8CI); 1-(4-Pyridyl)-1-pentanone |
Density: | 0.997g/cm3 |
Boiling Point: | 264°Cat760mmHg |
Flash Point: | 120.4°C |
Safety: | A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx. |
PSA: | 29.96000 |
LogP: | 2.45450 |
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Molecule structure of 4-Valerylpyridine (CAS NO.1701-73-1):
IUPAC Name: 1-Pyridin-4-ylpentan-1-one
Molecular Weight: 163.21632 g/mol
Molecular Formula: C10H13NO
Density: 0.997 g/cm3
Boiling Point: 264 °C at 760 mmHg
Flash Point: 120.4 °C
Index of Refraction: 1.501
Molar Refractivity: 48.27 cm3
Molar Volume: 163.7 cm3
Polarizability: 19.13×10-24 cm3
Surface Tension: 37.8 dyne/cm
Enthalpy of Vaporization: 50.18 kJ/mol
Vapour Pressure: 0.00998 mmHg at 25 °C
XLogP3: 1.7
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Tautomer Count: 2
Exact Mass: 163.099714
MonoIsotopic Mass: 163.099714
Topological Polar Surface Area: 30
Heavy Atom Count: 12
Complexity: 139
Canonical SMILES: CCCCC(=O)C1=CC=NC=C1
InChI: InChI=1S/C10H13NO/c1-2-3-4-10(12)9-5-7-11-8-6-9/h5-8H,2-4H2,1H3
InChIKey 4-Valerylpyridine (CAS NO.1701-73-1): AZZKIOQLDYOUSM-UHFFFAOYSA-N
1. | ipr-mus LD50:260 mg/kg | JMCMAR Journal of Medicinal Chemistry. 14 (1971),551. |
A poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
DOT Classification: 3; Label: Flammable Liquid
4-Valerylpyridine (CAS NO.1701-73-1) is also named as 1-(4-Pyridyl)-1-pentanone ; 5-21-07-00448 (Beilstein Handbook Reference) ; BRN 0119692 ; Butyl 4-pyridyl ketone ; Ketone, butyl 4-pyridyl ; Pyridine, 4-valeryl- ; 1-Pentanone, 1-(4-pyridyl)- .