CAS No.69768-97-4,4-(3',4'-dimethoxyphenyl)but-3-en-1-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	69768-97-4
Name:	4-(3',4'-dimethoxyphenyl)but-3-en-1-ol

Formula:	C₁₂H₁₆O₃
Molecular Weight:	208.257
Synonyms:	3-Buten-1-ol,4-(3,4-dimethoxyphenyl)-, (E)-;
EINECS:	200-258-5
Density:	1.082 g/cm³
Boiling Point:	367.1 °C at 760 mmHg
Flash Point:	175.8 °C
PSA:	38.69000
LogP:	2.09940

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Specification

The 3-Buten-1-ol, 4-(3, 4-dimethoxyphenyl)-, (3E)-, with the CAS registry number 69768-97-4, is also known as 3-Buten-1-ol, 4-(3, 4-dimethoxyphenyl)-, (E)-. This chemical's molecular formula is C₁₂H₁₆O₃ and molecular weight is 208.2536. What's more, its IUPAC name is (E)-4-(3, 4-Dimethoxyphenyl)but-3-en-1-ol. In addition, it is uterine relaxant isolated from Zingiber cassumunar Roxb..

Physical properties about 3-Buten-1-ol, 4-(3, 4-dimethoxyphenyl)-, (3E)- are: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 16.53; (6)ACD/BCF (pH 7.4): 16.53; (7)ACD/KOC (pH 5.5): 259.27; (8)ACD/KOC (pH 7.4): 259.27; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 61.66 cm³; (15)Molar Volume: 192.4 cm³; (16)Polarizability: 24.44×10^-24 cm³; (17)Surface Tension: 38.7 dyne/cm; (18)Density: 1.082 g/cm³; (19)Flash Point: 175.8 °C; (20)Enthalpy of Vaporization: 64.74 kJ/mol; (21)Boiling Point: 367.1 °C at 760 mmHg; (22)Vapour Pressure: 4.9E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1ccc(cc1OC)/C=C/CCO)C
(2) InChI: InChI=1/C12H16O3/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h3,5-7,9,13H,4,8H2,1-2H3/b5-3+
(3) InChIKey: HJXARZMWFOEQTO-HWKANZROBL