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| CAS No.: | 26215-90-7 |
|---|---|
| Name: | 4-Tridecanone |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C13H26O |
| Molecular Weight: | 198.349 |
| Synonyms: | NSC 158500;Nonyl propyl ketone;tridecan-4-one;n-Propyl n-nonyl ketone; |
| EINECS: | 247-519-0 |
| Density: | 0.825 g/cm3 |
| Melting Point: | 18-19 °C |
| Boiling Point: | 260.7 °C at 760 mmHg |
| Flash Point: | 79.7 °C |
| PSA: | 17.07000 |
| LogP: | 4.49630 |
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- Total:11 Page 1 of 1 1
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Specification
The CAS register number of 4-Tridecanone is 26215-90-7. It also can be called as Nonyl propyl ketone and the systematic name about this chemical is tridecan-4-one. The molecular formula about this chemical is C13H26O and the molecular weight is 198.34.
Physical properties about 4-Tridecanone are: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.16; (4)ACD/LogD (pH 7.4): 5.16; (5)ACD/BCF (pH 5.5): 4883.16; (6)ACD/BCF (pH 7.4): 4883.16; (7)ACD/KOC (pH 5.5): 15204.25; (8)ACD/KOC (pH 7.4): 15204.25; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 17.07 Å2; (12)Index of Refraction: 1.431; (13)Molar Refractivity: 62.3 cm3; (14)Molar Volume: 240.2 cm3; (15)Polarizability: 24.69x10-24cm3; (16)Surface Tension: 28.3 dyne/cm; (17)Density: 0.825 g/cm3; (18)Flash Point: 79.7 °C; (19)Enthalpy of Vaporization: 49.84 kJ/mol; (20)Boiling Point: 260.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0121 mmHg at 25 °C.
Preparation: this chemical can be prepared by methyllithium and tridecan-4-ol. This reaction is a kind of oxidation. This reaction will need reagent of O2 and various solvents. This reaction needs catalytic agents of CuBr*Me2S*4,4'-[F17C8-(CH2)4]2-2,2'-bipyridine TEMPO. The reaction time is 17 hours with reaction temperature of 90 °C. The yield is about 31%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CCCCCCCCC)CCC
(2)InChI: InChI=1/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3
(3)InChIKey: JWSRUPAFLPWLNO-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3
(5)Std. InChIKey: JWSRUPAFLPWLNO-UHFFFAOYSA-N