CAS No.80226-00-2,ENTERODIOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	80226-00-2
Name:	ENTERODIOL
Article Data:	4

Formula:	C₁₈H₂₂O₄
Molecular Weight:	302.37
Synonyms:	1,4-Butanediol,2,3-bis[(3-hydroxyphenyl)methyl]-, [R-(R,R)]-;(-)-Enterodiol;Enterodiol;81495-77-4;
Density:	1.251 g/cm³
Boiling Point:	554.9 °C at 760 mmHg
Flash Point:	262.5 °C
Appearance:	solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	80.92000
LogP:	2.10000

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Specification

The CAS register number of Enterodiol is 80226-00-2. It also can be called as 1,4-Butanediol, 2,3-bis((3-hydroxyphenyl)methyl)-, (2R,3R)- and the IUPAC name about this chemical is (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol. The molecular formula about this chemical is C₁₈H₂₂O₄ and molecular weight is 302.36. It belongs to the Miscellaneous Natural Products. This chemical is a lignan formed by the action of intestinal bacteria on lignan precursors found in plants.

Physical properties about Enterodiol are: (1)ACD/LogP: 1.58; (2)ACD/LogD (pH 5.5): 1.57; (3)ACD/LogD (pH 7.4): 1.57; (4)ACD/BCF (pH 5.5): 9.26; (5)ACD/BCF (pH 7.4): 9.22; (6)ACD/KOC (pH 5.5): 171.24; (7)ACD/KOC (pH 7.4): 170.36; (8)#H bond acceptors: 4; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 36.92Å²; (12)Index of Refraction: 1.626; (13)Molar Refractivity: 85.57 cm³; (14)Molar Volume: 241.6 cm³; (15)Polarizability: 33.92x10^-24cm³; (16)Surface Tension: 60.3 dyne/cm; (17)Enthalpy of Vaporization: 87.97 kJ/mol; (18)Boiling Point: 554.9 °C at 760 mmHg; (19)Vapour Pressure: 3.79E-13 mmHg at 25°C.

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

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc(ccc1)C[C@@H](CO)[C@H](CO)Cc2cccc(O)c2
(2)InChI: InChI=1/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
(3)InChIKey: DWONJCNDULPHLV-HOTGVXAUBO
(4)Std. InChI: InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
(5)Std. InChIKey: DWONJCNDULPHLV-HOTGVXAUSA-N