CAS No.29388-59-8,Secoisolariciresinol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	29388-59-8
Name:	Secoisolariciresinol
Article Data:	32

Formula:	C₂₀H₂₆O₆
Molecular Weight:	362.423
Synonyms:	1,4-Butanediol,2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, [R-(R,R)]- (9CI);1,4-Butanediol,2,3-divanillyl-, (-)- (8CI);Secoisolariciresinol (6CI);(-)-Secoisolariciresinol;(8R,8'R)-(-)-Secoisolariciresinol;Secoisolariciresinol, (-)-;seco-Isolariciresinol;
EINECS:	249-599-2
Density:	1.251 g/cm³
Melting Point:	112-114 °C
Boiling Point:	609.1 °C at 760 mmHg
Flash Point:	322.1 °C
Solubility:	Normal organinc solvents; insoluble in water
Appearance:	White powder
Risk Codes:	20/21/22
Safety:	36/37
PSA:	99.38000
LogP:	2.11720

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Specification

The Secoisolariciresinol, with the CAS registry number 29388-59-8, is also known as 1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)-. It belongs to the product category of Miscellaneous Natural Products. Its EINECS registry number is 249-599-2. This chemical's molecular formula is C₂₀H₂₆O₆ and molecular weight is 362.42. Its IUPAC name is called (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol. This chemical's classification codes are Estrogens; Estrogens, Non-Steroidal; Hormones; Hormones, Hormone Substitutes, and Hormone Antagonists; Phytoestrogens.

Physical properties of Secoisolariciresinol: (1)ACD/LogP: 0.98; (2)ACD/LogD (pH 5.5): 0.98; (3)ACD/LogD (pH 7.4): 0.98; (4)ACD/BCF (pH 5.5): 3.3; (5)ACD/BCF (pH 7.4): 3.28; (6)ACD/KOC (pH 5.5): 81.73; (7)ACD/KOC (pH 7.4): 81.43; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 13; (11)Index of Refraction: 1.598; (12)Molar Refractivity: 98.92 cm³; (13)Molar Volume: 289.6 cm³; (14)Surface Tension: 54.4 dyne/cm; (15)Density: 1.251 g/cm³; (16)Flash Point: 322.1 °C; (17)Enthalpy of Vaporization: 95.13 kJ/mol; (18)Boiling Point: 609.1 °C at 760 mmHg; (19)Vapour Pressure: 1.09E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O
(2)Isomeric SMILES: COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O
(3)InChI: InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
(4)InChIKey: PUETUDUXMCLALY-HOTGVXAUSA-N