4-Decen-3-one,1-(4-hydroxy-3-methoxyphenyl)- (555-66-8)

The 6-Shogaol, with the CAS registry number 555-66-8, is also known as (E)-1-(4-Hydroxy-3-methoxy-phenyl)dec-4-en-3-one. It belongs to the product categories of Miscellaneous Natural Products; The group of Ginerols. This chemical's molecular formula is C₁₇H₂₄O₃ and molecular weight is 276.37. Its IUPAC name is called (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one. This chemical's classification codes are Mutagens; Mutation data; Noxae.

Physical properties of 6-Shogaol: (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.85; (4)ACD/LogD (pH 7.4): 3.85; (5)ACD/BCF (pH 5.5): 495.55; (6)ACD/BCF (pH 7.4): 494.36; (7)ACD/KOC (pH 5.5): 2956.26; (8)ACD/KOC (pH 7.4): 2949.15; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.521; (13)Molar Refractivity: 81.51 cm³; (14)Molar Volume: 267.4 cm³; (15)Surface Tension: 38.4 dyne/cm; (16)Density: 1.033 g/cm³; (17)Flash Point: 150.3 °C; (18)Enthalpy of Vaporization: 70.89 kJ/mol; (19)Boiling Point: 427.5 °C at 760 mmHg; (20)Vapour Pressure: 6.55E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
(2)Isomeric SMILES: CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
(3)InChI: InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+
(4)InChIKey: OQWKEEOHDMUXEO-BQYQJAHWSA-N

The toxicity data is as follows: