CAS No 24394-09-0 , Butanoic acid,3,4-dihydroxy-2-methylene-,(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester, (3R)- Search by region : Germany

Name: Butanoic acid,3,4-dihydroxy-2-methylene-,(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester, (3R)-
Synonyms: (+)-Cnicin; Butyric acid, 3,4-dihydroxy-2-methylene-, 8-ester with 6a,8a,15-trihydroxygermacra-1(10),4,11(13)-trien-12-oicacid g-lactone (8CI);Germacra-1(10),4,11(13)-trien-12-oic acid, 6a,8a,15-trihydroxy-, 12,6-lactone, 8-(3,4-dihydroxy-2-methylenebutyrate),(Z,E)- (8CI);Butanoic acid,3,4-dihydroxy-2-methylene-,(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester, (3R)-;Cyclodeca[b]furan, butanoic acid deriv.;Butanoicacid, 3,4-dihydroxy-2-methylene-,2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester, [3aR-[3aR*,4S*(R*),6E,10Z,11aR*]]-; Cnicin (7CI);
CAS Registry Number:24394-09-0
Melting Point: 142-143°C
Flash Point: 219.1°C
Boiling Point: 622.3°C at 760 mmHg
Density: 1.27g/cm³
Refractive index: 1.568
Safety Statements: 22-24/25
Flash Point: 219.1°C
EINECS: 246-221-8
Molecular Weight: 378.42
InChI: InChI=1/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5-,14-8-/t15?,16-,17+,18+/m0/s1
Molecular Formula: C20H26 O7
Molecular Structure:

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24394-09-0 Cnicin

Cnicin
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24394-09-0 Cnicin

Cnicin
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References of Butanoic acid,3,4-dihydroxy-2-methylene-,(3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-ylester, (3R)-

Title: Cnicin
CAS Registry Number: 24394-09-0
CAS Name: (3R)-(3aR,4S,6E,10Z,11aR)-3,4-Dihydroxy-2-methylenebutanoic acid 2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
Synonyms: (Z,E)-6a,8a,15-trihydroxygermacra-1(10),4,11(13)-trien-12-oic acid 12,6-lactone 8-(3,4-dihydroxy-2-methylenebutyrate); cynisin; centaurin
Molecular Formula: C20H26O7
Molecular Weight: 378.42
Percent Composition: C 63.48%, H 6.93%, O 29.60%
Literature References: Bitter principle of Cnicus benedictus L., Compositae. Isolation and review: Korte, Bechmann, Naturwissenschaften 45, 390 (1958). Structure: Suchy et al., Tetrahedron Letters no. 10, 5 (1969); Ber. 93, 2449 (1960). Revised structure: Samek et al., Tetrahedron Lett. 1969, 2931. Stereochemistry: Tori et al., J. Chem. Soc. B 1971, 1084.
Properties: Crystals, mp 143°. [a]D20 +158° (c = 2.3 in ethanol). uv max: 220 nm (log e 4.34). Slightly sol in water; freely sol in alcohol. Practically insol in ether.
Melting point: mp 143°
Optical Rotation: [a]D20 +158° (c = 2.3 in ethanol)
Absorption maximum: uv max: 220 nm (log e 4.34)