Name: Phaseollin
SKU: 13401-40-6

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Basic Information

Molecular Structure:
CAS No.:	13401-40-6
Name:	Phaseollin
Article Data:	2

Formula:	C₂₀H₁₈O₄
Molecular Weight:	322.361
Synonyms:	3H,7H-Furo[3,2-c:5,4-f']bis[1]benzopyran-10-ol,6b,12b-dihydro-3,3-dimethyl- (7CI,8CI);3H,7H-Furo[3,2-c:5,4-f']bis[1]benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-,(6bR-cis)-;(-)-Phaseollin;Phaseolin;Phaseolin (phytoalexin);(6bR-cis)-6b,12b-Dihydro-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f']bis[1]benzopyan-10-ol;
Density:	1.287 g/cm³
Melting Point:	177-178°
Boiling Point:	467.473 °C at 760 mmHg
Flash Point:	236.519 °C
PSA:	47.92000
LogP:	4.18610

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Chemistry

Molecular Structure of Phaseolin (CAS NO.13401-40-6):

Systematic Name: 3,3-Dimethyl-6b,12b-dihydro-3H,7H-furo[3,2-c:5,4-f']dichromen-10-ol
Molecular Formula: C₂₀H₁₈O₄
Molecular Weight: 322.35
XLogP3-AA: 3.6
H-Bond Donor: 1
H-Bond Acceptor: 4
Melting Point: 177.5 °C
Index of Refraction: 1.628
Molar Refractivity: 88.86 cm³
Molar Volume: 250.4 cm³
Surface Tension: 56 dyne/cm
Density: 1.287 g/cm³
Flash Point: 236.5 °C
Enthalpy of Vaporization: 75.74 kJ/mol
Boiling Point: 467.5 °C at 760 mmHg
Vapour Pressure: 2.32E-09 mmHg at 25 °C
Product Categories: Iso-Flavones
Canonical SMILES: CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
Isomeric SMILES: CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
InChI: InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
InChIKey: LWTDZKXXJRRKDG-KXBFYZLASA-N

Specification

Phaseolin (CAS NO.13401-40-6), its Synonyms are Phaseolin fungicide ; 3H,7H-Furo(3,2-c:5,4-f')bis(1)benzopyran-10-ol, 6b,12b-dihydro-3,3-dimethyl-, (6bR-cis)- ; 3H,7H-Furo[3,2-c:5,4-f']bis[1]benzopyran-10-ol,6b,12b-dihydro-3,3-dimethyl-, (6bR,12bR)- ; 3H,7H-Furo[3,2-c:5,4-f']bis[1]benzopyran-10-ol,6b,12b-dihydro-3,3-dimethyl- (7CI,8CI) ; (-)-Phaseollin ; (6bR-cis)-6b,12b-Dihydro-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f']bis[1]benzopyran-10-ol .