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| | ANISATIN Basic information |
| Product Name: | ANISATIN | | Synonyms: | (1R,6S)-4,5,6a,7,8,9,9a-Heptahydro-1,5α,6aα,7α-tetrahydroxy-5,9β-dimethylspiro[6H-4α,9aα-methanocyclopenta[d]oxocin-6,3'-oxetane]-2,2'(1H)-dione;(1R,6S)-4,5,6a,7,8,9-Hexahydro-1,5α,6aα,7α-tetrahydroxy-5,9β-dimethylspiro[6H-4α,9aα-methanocyclopenta[d]oxocin-6,3'-oxetane]-2,2'(1H)-dione;Fruit of illicium anisatum L.;ANISATIN(RG);ANISATIN;Spiro[4H-4,9a-methanocyclopent[d]oxocin-6(2H),3'-oxetane]-2,2'-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)- | | CAS: | 5230-87-5 | | MF: | C15H20O8 | | MW: | 328.31 | | EINECS: | | | Product Categories: | | | Mol File: | 5230-87-5.mol |  |
| | ANISATIN Chemical Properties |
| Melting point | 227-228℃ | | Boiling point | 609.5±55.0 °C(Predicted) | | density | 1.63±0.1 g/cm3 (20 ºC 760 Torr) | | storage temp. | -20°C | | pka | 12.01±0.70(Predicted) | | form | Solid | | color | White to off-white | | Major Application | food and beverages | | InChI | 1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1 | | InChIKey | GEVWHIDSUOMVRI-QWNPAUMXSA-N | | SMILES | O1[C@H]2[C@@]([C@]3([C@@]4([C@@]([C@@H](C[C@H]4O)C)([C@H](C1=O)O)C2)O)COC3=O)(O)C | | LogP | -0.930 (est) |
| Hazard Codes | T+ | | Risk Statements | 26/28 | | Safety Statements | 26-36/37/39-45 | | RIDADR | UN 2811 6.1 / PGII | | WGK Germany | 3 | | RTECS | WH1314700 | | Storage Class | 6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials | | Hazard Classifications | Acute Tox. 2 Inhalation
Acute Tox. 2 Oral | | Toxicity | LDLo orl-mus: 1 mg/kg CPBTAL 44,1908,1996 |
| | ANISATIN Usage And Synthesis |
| Uses | food and beverages | | Hazard | Moderately toxic by ingestion. | | Safety Profile | A poison by intraperitoneal route.Moderately toxic by ingestion. When heated todecomposition it emits acrid smoke and irritating vapors. | | Synthesis | 150 g of red fennel fruit was defatted with petroleum ether and extracted with methanol, the extract was concentrated to remove methanol, the residue was dissolved in water and extracted with ethyl acetate, the extract was chromatographed on a silica gel column several times and eluted with chloroform-methanol ( 97:3, V/V), resulting in colorless needle crystals ( 30 mg). | | in vivo | In mice, the LD50 reported for anisatin ranges from 0.76 to 1mg/kg (po and ip)[1]. |
| | ANISATIN Preparation Products And Raw materials |
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