BIXIN

The Bixin, with the CAS registry number 6983-79-5, is also known as Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate. It belongs to the product category of Carotenoids. Its EINECS number is 230-248-7. This chemical's molecular formula is C₂₅H₃₀O₄ and molecular weight is 394.50. What's more, its systematic name is (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxo-2,4,6,8,10,12,14,16,18-icosanonaenoic acid. This chemical is used as natural pigment. It is obtained from the seeds of the achiote tree (Bixa orellana). Annatto seeds contain about 5% pigments, which consist of 70-80% bixin.

Physical properties of Bixin are: (1)ACD/LogP: 6.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.30; (4)ACD/LogD (pH 7.4): 3.50; (5)ACD/BCF (pH 5.5): 3854.75; (6)ACD/BCF (pH 7.4): 60.96; (7)ACD/KOC (pH 5.5): 7247.42; (8)ACD/KOC (pH 7.4): 114.60; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 63.6 Å²; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 121.101 cm³; (15)Molar Volume: 381.049 cm³; (16)Polarizability: 48.008×10^-24cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.035 g/cm³; (19)Flash Point: 197.826 °C; (20)Enthalpy of Vaporization: 96.994 kJ/mol; (21)Boiling Point: 596.023 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemcial is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C=C/C(=O)OC)C)C)C)C
(2)Std. InChI: InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-
(3)Std. InChIKey: RAFGELQLHMBRHD-SLEZCNMESA-N