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| CAS No.: | 7769-79-1 |
|---|---|
| Name: | 2-Aminohexadecanoic acid |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C16H33NO2 |
| Molecular Weight: | 271.444 |
| Synonyms: | 2-Aminohexadecanoicacid;a-Aminopalmitic acid; |
| Density: | 0.931 g/cm3 |
| Melting Point: | 220 °C (dec.) |
| Boiling Point: | 392.6 °C at 760 mmHg |
| Flash Point: | 191.3 °C |
| Safety: | 22-24/25 |
| PSA: | 63.32000 |
| LogP: | 5.18980 |
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Specification
The 2-Aminohexadecanoic acid, with the CAS registry number 7769-79-1, is also known as 2-Aminopalmitic acid. This chemical's molecular formula is C16H33NO2 and molecular weight is 271.44. Its IUPAC name and systematic name are the same which is called 2-aminohexadecanoic acid. When you are using this chemical, please be cautious about it: you should not breathe its dust and avoid contacting with your skin and eyes.
Physical properties about this chemical are: (1)ACD/LogP: 6.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.73; (4)ACD/LogD (pH 7.4): 3.73; (5)ACD/BCF (pH 5.5): 100.81; (6)ACD/BCF (pH 7.4): 100.58; (7)ACD/KOC (pH 5.5): 184.16; (8)ACD/KOC (pH 7.4): 183.74; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 15; (12)Index of Refraction: 1.469; (13)Molar Refractivity: 81.23 cm3; (14)Molar Volume: 291.3 cm3; (15)Surface Tension: 36.6 dyne/cm; (16)Density: 0.931 g/cm3; (17)Flash Point: 191.3 °C; (18)Melting Point: 220 °C (dec.); (19)Enthalpy of Vaporization: 70.51 kJ/mol; (20)Boiling Point: 392.6 °C at 760 mmHg; (21)Vapour Pressure: 2.93E-07 mmHg at 25°C.
Preparation of 2-Aminohexadecanoic acid: this chemical can be prepared by 12-bromo-hexadecanoic acid. This reaction will need reagent alcohol; ammonia with reaction temperature of 130 - 140 ℃.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCC(C(=O)O)N
(2)InChI: InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)
(3)InChIKey: XELWBYCKQCNAGY-UHFFFAOYSA-N