| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 5230-87-5 |
| FDA UNII: | W9K8802FZL |
| Category: | natural substances and extractives |
| IUPAC Name: | (-)-anisatin |
| InChI : | InChI=1/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 |
| Std.InChI: | 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-QWNPAUMXBY |
| Std.InChIKey: | GEVWHIDSUOMVRI-QWNPAUMXSA-N |
| SMILES : | C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O |
| Molar Refractivity : | 73.12 ± 0.4 cm3 (est) |
| Parachor : | 608.9 ± 6.0 cm3 (est) |
| Index of Refraction : | 1.648 ± 0.03 (est) |
| Surface Tension : | 84.3 ± 5.0 dyne/cm (est) |
| Density : | 1.63 ± 0.1 g/cm3 (est) |
| Polarizability : | 28.99 ± 0.5 10-24cm3 (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 609.50 °C. @ 760.00 mm Hg (est) |
| Flash Point: | 446.00 °F. TCC ( 230.10 °C. ) (est) |
| logP (o/w): | -0.930 (est) |
| Soluble in: | |
| water, 1e+006 mg/L @ 25 °C (est) | |
| None found |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| Anisatin analytical standard |
| Preferred SDS: View | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| intraperitoneal-mouse LD50 700 ug/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDSKIN AND APPENDAGES (SKIN): HAIR: OTHERBEHAVIORAL: REGIDITY Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 55, Pg. 524, 1959. oral-mouse LDLo 1 mg/kg Chemical and Pharmaceutical Bulletin. Vol. 44, Pg. 1908, 1996. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| natural substances and extractives | |||
| Recommendation for (-)-anisatin usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for (-)-anisatin flavor usage levels up to: | |||
| not for flavor use. | |||
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :115121 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| Chemidplus:0005230875 |
| RTECS:WH1314700 for cas# 5230-87-5 |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 115121 |
| Pubchem (sid): | 135073187 |
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| CHEBI: | View |
| CHEMBL: | View |
| KEGG (GenomeNet): | C09294 |
| HMDB (The Human Metabolome Database): | Search |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| None Found |
| None Found |
| (1R,3'S,4R,5R,6aR,7R,9R,9aS)- | hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione |
| spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)- | |
| (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11- | tetrahydroxy-2,7-dimethyl-10H-spiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
