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CAS No.: | 30399-84-9 |
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Name: | ISOSTEARIC ACID |
Molecular Structure: | |
Formula: | C18H36O2 |
Molecular Weight: | 284.4772 |
Synonyms: | 875D;Century 1105;Emasol 873;Emersol 871;Emersol 874;Emersol 875;Emery 871;Emery 875D;Fine Oxocol 1800 Acid;Haimaric MKH(R);IO 281;Isostearic acid 873;Isostearic acid EX;Jaric I 18CG;Prisorin ISAC 3505;Prisorine 3501;Prisorine 3502;Prisorine 3505;Prisorine 3508;UCN 96.319;Unimac 5680; |
EINECS: | 250-178-0 |
Density: | 0.887 g/cm3 |
Melting Point: | 69.3oC |
Boiling Point: | 400.8 °C at 760 mmHg |
Flash Point: | 225.6 °C |
Appearance: | LIGHT YELLOW LIQUID |
PSA: | 37.30000 |
LogP: | 6.18840 |
The Isooctadecanoic acid, with the CAS registry number 30399-84-9, is also known as Haimaric MKH(R). Its EINECS registry number is 250-178-0. This chemical's molecular formula is C18H36O2 and molecular weight is 284.48. What's more, its IUPAC name and systematic name are the same which is called 16-Methylheptadecanoic acid. It is used as cosmetic raw materials, advanced lubricant additives, raw materials of various esters.
Physical properties about Isooctadecanoic acid: (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)Surface Tension: 32.8 dyne/cm; (17)Density: 0.887 g/cm3; (18)Flash Point: 225.6 °C; (19)Enthalpy of Vaporization: 71.52 kJ/mol; (20)Boiling Point: 400.8 °C at 760 mmHg; (21)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
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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rat | LDLo | oral | 64mL/kg (64mL/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | Journal of the American College of Toxicology. Vol. 2(7), Pg. 61, 1983. |