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CAS No.: | 508-44-1 |
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Name: | Anemonine |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C10H8O4 |
Molecular Weight: | 192.1681 |
Synonyms: | 1,2-Cyclobutanediacrylic acid, 1,2-dihydroxy-, di-γ-lactone;Pulsatilla camphor;Anemonin;1,7-Dioxadispiro(4.0.4.2)dodeca-3,9-diene-2,8-dione, trans-;Anemone camphor; |
Density: | 1.45 g/cm3 |
Melting Point: | 157-158℃ |
Boiling Point: | 535.7 °C at 760 mmHg |
Flash Point: | 300.7 °C |
PSA: | 52.60000 |
LogP: | 0.48380 |
The Anemonine, with the CAS registry number 508-44-1, is also known as 1,2-Cyclobutanediacrylic acid, 1,2-dihydroxy-, di-γ-lactone. This chemical's molecular formula is C10H8O4 and molecular weight is 192.1681. What's more, its IUPAC name is 4,7-Dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione.
Physical properties about Anemonine are: (1)ACD/LogP: -1.34; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.34; (4)ACD/LogD (pH 7.4): -1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.46; (8)ACD/KOC (pH 7.4): 4.46; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 45.77 cm3; (15)Molar Volume: 131.9 cm3; (16)Polarizability: 18.14×10-24 cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.45 g/cm3; (19)Flash Point: 300.7 °C; (20)Enthalpy of Vaporization: 81.23 kJ/mol; (21)Boiling Point: 535.7 °C at 760 mmHg; (22)Vapour Pressure: 1.49E-11 mmHg at 25 °C.
Preparation of Anemonine: this chemical can be prepared by 5-Acetoxy-5-methyl-5H-furan-2-one. This reaction needs reagent conc. Sulfuric acid and solvents Acetic acid, Acetic anhydride at temperature of 80 °C. The yield is 83%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1OC3(/C=C/1)C/2(OC(=O)\C=C\2)CC3
(2) InChI: InChI=1/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2
(3) InChIKey: JLUQTCXCAFSSLD-UHFFFAOYAK
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 150mg/kg (150mg/kg) | Acta Pharmacologica et Toxicologica. Vol. 2, Pg. 109, 1946. |