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CAS No.: | 5638-12-0 |
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Name: | 2-methylheptadecanoic acid |
Molecular Structure: | |
Formula: | C18H36O2 |
Molecular Weight: | 284.483 |
Synonyms: | 2-Methylheptadecanoicacid;16-Methyl margaric acid; |
EINECS: | 227-085-9 |
Density: | 0.887 g/cm3 |
Melting Point: | 51-51.5 °C |
Boiling Point: | 400.8 °C at 760 mmHg |
Flash Point: | 225.6 °C |
PSA: | 37.30000 |
LogP: | 6.18840 |
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The Heptadecanoic acid,2-methyl-, with the CAS registry number 5638-12-0, is also known as 16-Methyl margaric acid. Its EINECS number is 227-085-9. This chemical's molecular formula is C18H36O2 and molecular weight is 284.48. What's more, its systematic name is 16-Methylheptadecanoic acid.
Physical properties of Heptadecanoic acid,2-methyl- are: (1)ACD/LogP: 8.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.24; (4)ACD/LogD (pH 7.4): 5.44; (5)ACD/BCF (pH 5.5): 119777.13; (6)ACD/BCF (pH 7.4): 1921.53; (7)ACD/KOC (pH 5.5): 89208.37; (8)ACD/KOC (pH 7.4): 1431.13; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 86.96 cm3; (15)Molar Volume: 320.6 cm3; (16)Polarizability: 34.47×10-24 cm3; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 0.887 g/cm3; (19)Flash Point: 225.6 °C; (20)Enthalpy of Vaporization: 71.52 kJ/mol; (21)Boiling Point: 400.8 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCCCCCCC(C)C
(2)InChI: InChI=1/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
(3)InChIKey: XDOFQFKRPWOURC-UHFFFAOYAQ