| Identification | Back Directory | [Name]
ANISATIN | [CAS]
5230-87-5 | [Synonyms]
ANISATIN
ANISATIN(RG)
Fruit of illicium anisatum L.
(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
(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
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)- | [Molecular Formula]
C15H20O8 | [MDL Number]
MFCD01683844 | [MOL File]
5230-87-5.mol | [Molecular Weight]
328.31 |
| Chemical Properties | Back Directory | [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 | [form ]
neat | [pka]
12.01±0.70(Predicted) | [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) |
| Safety Data | Back Directory | [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 |
| Hazard Information | Back Directory | [Hazard]
Moderately toxic by ingestion.
| [Uses]
food and beverages | [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 | [in vivo]
In mice, the LD50 reported for anisatin ranges from 0.76 to 1?mg/kg (po and ip)[1]. |
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BOC Sciences
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https://www.bocsci.com |
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