1,3-Benzodioxole,5-butyl- supplier

Name
1-(3,4-METHYLENEDIOXYPHENYL)BUTANE
EINECS
CAS No. 16929-05-8
Article Data3
CAS DataBase
Density 1.07 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₄O₂
Boiling Point 251.4 °C at 760 mmHg
Molecular Weight 178.231
Flash Point 111 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzene,4-butyl-1,2-(methylenedioxy)- (8CI);4-Butyl-1,2-Methylenedioxybenzene;5-n-Butyl-1,3-benzodioxole;
PSA 18.46000
LogP 2.75790

1,3-Benzodioxole,5-butyl- Specification

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^-24cm³; (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 %.

The 1,3-Benzodioxole,5-butyl- can be obtained by 1-Benzo[1,3]dioxol-5-yl-butan-2-ol.

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

Product Name

1-(3,4-METHYLENEDIOXYPHENYL)BUTANE

1,3-Benzodioxole,5-butyl- Specification

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