-
Name
2-Octadecanone
- EINECS
- CAS No. 7373-13-9
- Article Data27
- CAS DataBase
- Density 0.831 g/cm3
- Solubility
- Melting Point 50-54℃
- Formula C18H36O
- Boiling Point 332.1 °C at 760 mmHg
- Molecular Weight 268.483
- Flash Point 77.6 °C
- Transport Information
- Appearance
- Safety 22-24/25
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Hexadecyl methyl ketone;
- PSA 17.07000
- LogP 6.44680
2-Octadecanone Specification
The 2-Octadecanone, with the CAS registry number 7373-13-9, is also known as Hexadecyl methyl ketone. This chemical's molecular formula is C18H36O and molecular weight is 268.48. What's more, its IUPAC name is Octadecan-2-one.
Physical properties about 2-Octadecanone are: (1)ACD/LogP: 7.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.81; (4)ACD/LogD (pH 7.4): 7.81; (5)ACD/BCF (pH 5.5): 510305.72; (6)ACD/BCF (pH 7.4): 510305.72; (7)ACD/KOC (pH 5.5): 423873.59; (8)ACD/KOC (pH 7.4): 423873.59; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 85.47 cm3; (15)Molar Volume: 322.7 cm3; (16)Polarizability: 33.88×10-24 cm3; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.831 g/cm3; (19)Flash Point: 77.6 °C; (20)Enthalpy of Vaporization: 55.21 kJ/mol; (21)Boiling Point: 332.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000287 mmHg at 25 °C.
Preparation of 2-Octadecanone: this chemical is prepared by 2-(1-Methyl-1-nitro-heptadecylsulfanyl)-pyridine at ambient temperature. The reaction needs reagent TiCl3. Meanwhile, it needs solvents Tetrahydrofuran and H2O. The yield is about 70 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CCCCCCCCCCCCCCCC)C
(2) InChI: InChI=1/C18H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19/h3-17H2,1-2H3
(3) InChIKey: PJLJQAWUAPNCJC-UHFFFAOYAE
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