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| CAS No.: | 18787-63-8 |
|---|---|
| Name: | 2-HEXADECANONE |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C16H32O |
| Molecular Weight: | 240.429 |
| Synonyms: | 2-Hexadecanone;ketone, methyl tetradecyl; |
| EINECS: | 242-571-0 |
| Density: | 0.829 g/cm3 |
| Melting Point: | 43-45 °C(lit.) |
| Boiling Point: | 318.4 °C at 760 mmHg |
| Flash Point: | 82.7 °C |
| Appearance: | colorless crystals |
| Safety: | 22-24/25 |
| PSA: | 17.07000 |
| LogP: | 5.66660 |
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Specification
The 2-Hexadecanone, with the CAS registry number 18787-63-8, is also known as ketone, methyl tetradecyl. Its molecular formula is C16H32O and its IUPAC name is hexadecan-2-one. Additionally, its classification code is Drug / Therapeutic Agent. However, his chemical should be sealed in the cool and dry place, away from oxides.
Other characteristics of the 2-Hexadecanone can be summarised as followings: (1)ACD/LogP: 6.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.75; (4)ACD/LogD (pH 7.4): 6.75; (5)ACD/BCF (pH 5.5): 79465.47; (6)ACD/BCF (pH 7.4): 79465.47; (7)ACD/KOC (pH 5.5): 111976.8; (8)ACD/KOC (pH 7.4): 111976.8; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.438; (14)Molar Refractivity: 76.2 cm3; (15)Molar Volume: 289.7 cm3; (16)Polarizability: 30.2×10-24cm3; (17)Surface Tension: 29.2 dyne/cm; (18)Density: 0.829 g/cm3; (19)Flash Point: 82.7 °C; (20)Enthalpy of Vaporization: 55.99 kJ/mol; (21)Boiling Point: 318.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000362 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(CCCCCCCCCCCCCC)C
2.InChI: InChI=1/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
3.InChIKey: XCXKZBWAKKPFCJ-UHFFFAOYAE
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | unreported | 1750mg/kg (1750mg/kg) | Journal of Medicinal Chemistry. Vol. 19, Pg. 219, 1976. |