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67239-25-2

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Basic Information
CAS No.: 67239-25-2
Name: 1-Isovaleryl-3,4-dihydroxybenzene
Molecular Structure:
Molecular Structure of 67239-25-2 (1-Isovaleryl-3,4-dihydroxybenzene)
Formula: C11H14O3
Molecular Weight: 194.23
Synonyms: 1-Butanone, 1- (3, 4-dihydroxyphenyl)-3-methyl-;3,4-Dihydroxyisovalerophenone;1-(3,4-dihydroxyphenyl)-3-methyl-butan-1-one;3-08-00-02218 (Beilstein Handbook Reference);
Density: 1.158 /cm3
Boiling Point: 381 °C at 760 mmHg
Flash Point: 198.4 °C
PSA: 57.53000
LogP: 2.32660
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Specification

The 1-(3,4-Dihydroxyphenyl)-3-methyl-1-butanone, with the CAS registry number 67239-25-2, is also known as 1-Butanone, 1-(3,4-dihydroxyphenyl)-3-methyl-. This chemical's molecular formula is C11H14O3 and formula weight is 194.23. What's more, its IUPAC name and systematic name are the same which is called 1-(3,4-dihydroxyphenyl)-3-methylbutan-1-one. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties of 1-(3,4-Dihydroxyphenyl)-3-methyl-1-butanone: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 65.32; (6)ACD/BCF (pH 7.4): 46.48; (7)ACD/KOC (pH 5.5): 692.15; (8)ACD/KOC (pH 7.4): 492.45; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.555; (13)Molar Refractivity: 53.9 cm3; (14)Molar Volume: 167.7 cm3; (15)Surface Tension: 47 dyne/cm; (16)Density: 1.158 g/cm3; (17)Flash Point: 198.4 °C; (18)Enthalpy of Vaporization: 65.39 kJ/mol; (19)Boiling Point: 381 °C at 760 mmHg; (20)Vapour Pressure: 2.39E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CC(=O)C1=CC(=C(C=C1)O)O
(2)InChI: InChI=1S/C11H14O3/c1-7(2)5-10(13)8-3-4-9(12)11(14)6-8/h3-4,6-7,12,14H,5H2,1-2H3
(3)InChIKey: HREXKWZQGPMOCU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 650mg/kg (650mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Journal of Medicinal Chemistry. Vol. 7, Pg. 178, 1964.