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Cas Database

Name	Columbianadin	EINECS	N/A
CAS No.	5058-13-9	Density	1.232 g/cm³
PSA	65.74000	LogP	3.38450
Solubility	N/A	Melting Point	166oC
Formula	C₁₉H₂₀O₅	Boiling Point	482.3 °C at 760 mmHg
Molecular Weight	328.365	Flash Point	212.7 °C
Transport Information	N/A	Appearance	N/A
Safety	24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	2-Butenoicacid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl)-1-methylethylester, [S-(Z)]-;Columbianadin (7CI);Crotonic acid, 2-methyl-, ester with8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one,(Z)-(S)- (8CI);2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-,2-methylcrotonate, (Z)-(S)- (8CI);Columbianedin;Columbianetin angelate;Columbianetin angelic ester;Zosimin;	Article Data	2

Columbianadin Specification

The cas register number of Columbianadin is 5058-13-9. It also can be called as 2-Butenoic acid, 2-methyl-, 1-(8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (S-(Z))- and the IUPAC Name about this chemical is 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate.

Physical properties about Columbianadin are: (1)ACD/LogP: 3.95; (2)ACD/LogD (pH 5.5): 3.95; (3)ACD/LogD (pH 7.4): 3.95; (4)ACD/BCF (pH 5.5): 592.75; (5)ACD/BCF (pH 7.4): 592.75; (6)ACD/KOC (pH 5.5): 3360.67; (7)ACD/KOC (pH 7.4): 3360.67; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 61.83Å²; (11)Index of Refraction: 1.569; (12)Molar Refractivity: 87.33 cm³; (13)Molar Volume: 266.4 cm³; (14)Polarizability: 34.62x10^-24cm³; (15)Surface Tension: 46.9 dyne/cm; (16)Enthalpy of Vaporization: 74.72 kJ/mol; (17)Vapour Pressure: 1.84E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2Oc3c1c(O[C@@H](C1)C(OC(=O)\C(=C/C)C)(C)C)ccc3/C=C/2
(2)InChI: InChI=1/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
(3)InChIKey: JRIBPWOXWIRQOQ-GHAIFCDIBT
(4)Std. InChI: InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
(5)Std. InChIKey: JRIBPWOXWIRQOQ-GHAIFCDISA-N

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