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CAS No.: | 16929-05-8 |
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Name: | 1-(3,4-METHYLENEDIOXYPHENYL)BUTANE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H14O2 |
Molecular Weight: | 178.231 |
Synonyms: | Benzene,4-butyl-1,2-(methylenedioxy)- (8CI);4-Butyl-1,2-Methylenedioxybenzene;5-n-Butyl-1,3-benzodioxole; |
Density: | 1.07 g/cm3 |
Boiling Point: | 251.4 °C at 760 mmHg |
Flash Point: | 111 °C |
PSA: | 18.46000 |
LogP: | 2.75790 |
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The 1,3-Benzodioxole,5-butyl-, with the CAS registry number 16929-05-8, is also known as 4-Butyl-1,2-methylenedioxybenzene. This chemical's molecular formula is C11H14O2 and molecular weight is 178.23. What's more, its IUPAC name is 5-Butyl-1,3-benzodioxole.
Physical properties about 1,3-Benzodioxole,5-butyl- are: (1)ACD/LogP: 4.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.13; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 816.46; (6)ACD/BCF (pH 7.4): 816.46; (7)ACD/KOC (pH 5.5): 4226.35; (8)ACD/KOC (pH 7.4): 4226.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 51.22 cm3; (15)Molar Volume: 166.4 cm3; (16)Polarizability: 20.3×10-24 cm3; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 111 °C; (20)Enthalpy of Vaporization: 46.89 kJ/mol; (21)Boiling Point: 251.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0326 mmHg at 25 °C.
Preparation of 1,3-Benzodioxole,5-butyl-: this chemical is prepared by 1-Benzo[1,3]dioxol-5-yl-butan-2-ol. This reaction needs reagents Me3SiCl, NaI and MeCN. Meanwhile, it needs solvent Hexane. The reaction time is 24 hours at ambient temperature. The yield is about 57 %.
You can still convert the following datas into molecular structure:
(1) SMILES: 1-benzo[1,3]dioxol-5-yl-butan-2-ol
(2) InChI: InChI=1/C11H14O2/c1-2-3-4-9-5-6-10-11(7-9)13-8-12-10/h5-7H,2-4,8H2,1H3
(3) InChIKey: SHSJAUIDOGFRGQ-UHFFFAOYAY