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Product Name: 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]-
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114-42-1

114-42-1 structure

114-42-1 structure

Name: 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]-
Chemical Name: 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CAS Number: 114-42-1
Molecular Formula: C₂₄H₃₀O₈
Molecular Weight: 446.49000
Create Date: 2016-06-12 11:16:03
Modify Date: 2025-09-09 15:00:03

Name	2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Synonyms	Flavaspidsaeure Flavaspidic acid Polystichocitrin Flavaspidic acid BB flaspidic acid-BBBB Toxifren Glavaspidic acid flavaspidic acid AB

Density	1.342g/cm3
Boiling Point	721.9ºC at 760mmHg
Molecular Formula	C₂₄H₃₀O₈
Molecular Weight	446.49000
Flash Point	404.3ºC
Exact Mass	446.19400
PSA	152.36000
LogP	4.23940
Vapour Pressure	1.56E-21mmHg at 25°C
Index of Refraction	1.62

CHEMICAL IDENTIFICATION

RTECS NUMBER :: EU1400000

CHEMICAL NAME :: Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-c yclohexadien-1-yl) methyl)-2',4',6'-trihydroxy-5'-methyl-

CAS REGISTRY NUMBER :: 114-42-1

BEILSTEIN REFERENCE NO. :: 2068481

LAST UPDATED :: 199709

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C24-H30-O8

MOLECULAR WEIGHT :: 446.54

WISWESSER LINE NOTATION :: L6V DHJ BV3 CQ D1 D1 EQ F1R BQ DQ FQ C1 EV3

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 690 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 25,33,1967

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 94 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 54,1362,1965

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Amphibian - frog

DOSE/DURATION :: 40 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AEXPBL Archiv fuer Experimentelle Pathologie und Pharmakologie. (Leipzig, Ger. Dem. Rep.) V.1-109, 1873-1925. For publisher information, see NSAPCC. Volume(issue)/page/year: 47,1,1902

50-00-0 structure

50-00-0

~%

114-42-1 structure

114-42-1

Literature: Riedl Justus Liebigs Annalen der Chemie, 1954 , vol. 585, p. 320

50-00-0 structure

50-00-0

1509-06-4 structure

1509-06-4

20054-04-0 structure

20054-04-0

~%

114-42-1 structure

114-42-1

Literature: McGookin et al. Journal of the Chemical Society, 1953 , p. 1828

Precursor 2
50-00-0 1509-06-4
DownStream 0

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