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| CAS No.: | 7683-64-9 |
|---|---|
| Name: | Squalene |
| Molecular Structure: | |
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| Formula: | C30H50 |
| Molecular Weight: | 410.727 |
| Synonyms: | Spinacene;Supraene;(all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene;2,6,10,14,18,22-tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-; |
| EINECS: | 203-826-1 |
| Density: | 0.848 g/cm3 |
| Melting Point: | ?75 °C(lit.) |
| Boiling Point: | 429.3 °C at 760 mmHg |
| Flash Point: | 254.1 °C |
| Appearance: | light yellow liquid |
| Safety: | 24/25 |
| PSA: | 0.00000 |
| LogP: | 10.60500 |
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Specification
The Squalene with the cas number 7683-64-9 is also called 2,6,10,14,18,22-Tetracosahexaene,2,6,10,15,19,23-hexamethyl-. Both the systematic name and IUPAC name are (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene. Its molecular formula is C30H50. This chemical is light yellow liquid. It should be stored at 2-8°C.
The properties of the chemical are: (1)ACD/LogP: 13.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 13.09; (4)ACD/LogD (pH 7.4): 13.09; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 140.43 cm3; (15)Molar Volume: 484.2 cm3; (16)Polarizability: 55.67×10-24cm3; (17)Surface Tension: 29.2 dyne/cm; (18)Enthalpy of Vaporization: 65.81 kJ/mol; (19)Vapour Pressure: 3.56×10-7 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C(=C/CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)(\CC/C=C(/CC/C=C(\C)C)C)C
(2)InChI: InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
(3)InChIKey: YYGNTYWPHWGJRM-AAJYLUCBBV
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