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114-42-1

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Basic Information
CAS No.: 114-42-1
Name: flavaspidic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 114-42-1 (flavaspidic acid)
Formula: C24H30 O8
Molecular Weight: 446.497
Synonyms: Butyrophenone,3'-[(5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl]-2',4',6'-trihydroxy-5'-methyl-(7CI,8CI); Phlorobutyrophenone,3'-[(5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl]-5'-methyl-(6CI); Flavaspidic acid; Flavaspidic acid BB; NSC 115497
Density: 1.342g/cm3
Melting Point: 92°C
Boiling Point: 721.9°Cat760mmHg
Flash Point: 404.3°C
Safety: Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 152.36000
LogP: 4.23940
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Chemistry

Molecular Structure of Flavaspidic acid (CAS NO.114-42-1):


IUPAC: 2-Butanoyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one
Molecular Formula: C24H30O8
Molecular Weight: 446.4902
Product Categories: Drug / Therapeutic Agent
Density: 1.342 g/cm3
Melting Point: 156oC
Flash Point: 376.1oC
Boiling Point: 675.2oC at 760 mmHg
Index of Refraction: 1.62
Molar Volume: 332.5 cm3
Surface Tension: 64.7 dyne/cm
Enthalpy of Vaporization: 102.72 kJ/mol
Vapour Pressure: 7.53E-19 mmHg at 25oC
SMILES: CCCC(=O)c1c(c(c(c(c1O)CC2=C(C(C(=C(C2=O)C(=O)CCC)O)(C)C)O)O)C)O 
InChI: InChI=1/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-29,31-32H,6-10H2,1-5H3
InChIKey: HNAIAJNEQWTLNE-UHFFFAOYAG 

Toxicity Data With Reference

1.    

orl-mus LD50:690 mg/kg

     APTOA6    Acta Pharmacologica et Toxicologica. 25 (1967),33.
2.    

ivn-mus LD50:94 mg/kg

     JPMSAE    Journal of Pharmaceutical Sciences. 54 (1965),1362.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Flavaspidic acid with cas registry number of 114-42-1 is also known as Flavaspidsaeure ; Glavaspidic acid ; Polystichocitrin ; Toxifren ; 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxobutyl)-6-((2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)- (9CI) ; 3'-((5-Butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-5'-methylphloro butyrophenone ; Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-5'-methyl- . It is a compound with the appearance of orthorhombic crystals . Flavaspidic acid with cas registry number of 114-42-1 is used as a drug.