Cynaropicrin supplier | CasNO.35730-78-0

Name
Cynaropicrin
EINECS
CAS No. 35730-78-0
Article Data3
CAS DataBase
Density 1.28 g/cm³
Solubility
Melting Point
Formula C₁₉H₂₂O₆
Boiling Point 566.2 °C at 760 mmHg
Molecular Weight 346.38
Flash Point 203.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Propenoicacid, 2-(hydroxymethyl)-,dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4-ylester, [3aR-(3aa,4a,6aa,8b,9aa,9bb)]-;Cynaropicrin (6CI);Cynaropikrin;2-Propenoic acid,2-(hydroxymethyl)-,(3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4-ylester;
PSA 93.06000
LogP 1.05760

Cynaropicrin Specification

The Cynaropicrin, with the CAS registry number 35730-78-0, is also known as 2-Propenoic acid, 2-(hydroxymethyl)-, (3aR, 4S, 6aR, 8S, 9aR, 9bR)-dodecahydro-8-hydroxy-3, 6, 9-tris(methylene)-2-oxoazuleno[4, 5-b]furan-4-ylester. This chemical's molecular formula is C₁₉H₂₂O₆ and molecular weight is 346.38. What's more, its IUPAC name is [(3aR, 4S, 6aR, 8S, 9aR, 9bR)-8-Hydroxy-3, 6, 9-trimethylidene-2-oxo-3a, 4, 5, 6a, 7, 8, 9a, 9b-octahydroazuleno[4, 5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate.

Physical properties about Cynaropicrin are: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 1.33; (5)ACD/BCF (pH 5.5): 6.09; (6)ACD/BCF (pH 7.4): 6.09; (7)ACD/KOC (pH 5.5): 126.82; (8)ACD/KOC (pH 7.4): 126.82; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 93.06 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 88.7 cm³; (15)Molar Volume: 269.9 cm³; (16)Polarizability: 35.16×10^-24 cm³; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 203.8 °C; (20)Enthalpy of Vaporization: 97.68 kJ/mol; (21)Boiling Point: 566.2 °C at 760 mmHg; (22)Vapour Pressure: 3.54E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OCC(=C)C(=O)O[C@H]2CC(=C)[C@@H]1C[C@H](O)C(=C)[C@@H]1[C@@H]3OC(=O)C(=C)[C@H]23
(2) InChI: InChI=1/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17-/m0/s1
(3) InChIKey: KHSCYOFDKADJDJ-JNNCMOEMBS

Product Name

Cynaropicrin

Cynaropicrin Specification

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