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4-Tridecanone

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Name

4-Tridecanone

EINECS 247-519-0
CAS No. 26215-90-7 Density 0.825 g/cm3
PSA 17.07000 LogP 4.49630
Solubility N/A Melting Point 18-19 °C
Formula C13H26O Boiling Point 260.7 °C at 760 mmHg
Molecular Weight 198.349 Flash Point 79.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 26215-90-7 (4-Tridecanone) Hazard Symbols N/A
Synonyms

NSC 158500;Nonyl propyl ketone;tridecan-4-one;n-Propyl n-nonyl ketone;

Article Data 11

4-Tridecanone 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%.

4-Tridecanone can be prepared by methyllithium and tridecan-4-ol.

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

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