2-Methyl-3-(3,4-methylenedioxyphenyl)propanal

The 1,3-Benzodioxole-5-propanal,a-methyl-, with the CAS registry number 1205-17-0, is also known as 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde. It belongs to the product categories of Miscellaneous; Alphabetical Listings; Flavors and Fragrances; M-N. Its EINECS number is 214-881-6. This chemical's molecular formula is C₁₁H₁₂O₃ and molecular weight is 192.21. What's more, its systematic name is 3-(1,3-benzodioxol-5-yl)-2-methylpropanal. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, heat and light. It is used as a additive in cosmetics and detergents.

Physical properties of 1,3-Benzodioxole-5-propanal,a-methyl- are: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 29.94; (6)ACD/BCF (pH 7.4): 29.94; (7)ACD/KOC (pH 5.5): 396.54; (8)ACD/KOC (pH 7.4): 396.54; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 51.37 cm³; (15)Molar Volume: 164.1 cm³; (16)Polarizability: 20.36×10^-24cm³; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.171 g/cm³; (19)Flash Point: 117.6 °C; (20)Enthalpy of Vaporization: 52.51 kJ/mol; (21)Boiling Point: 286 °C at 760 mmHg; (22)Vapour Pressure: 0.0027 mmHg at 25°C.

Preparation: aldol condensating between heliotropin and propionaldehyde in dilute alkali, then heating and dehydrating in the reduced pressure, finally the product is prepared by catalytic reduction.

Uses of 1,3-Benzodioxole-5-propanal,a-methyl-: it can be used to produce 2-benzenesulfinyl-5-benzo[1,3]dioxol-5-yl-4-methyl-pent-1-en-3-ol at the temperature of -90 - 0 °C. It will need reagent LDA and solvents hexane, tetrahydrofuran with the reaction time of 20 min. The yield is about 53%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective
clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CC(C)Cc1ccc2OCOc2c1
(2)Std. InChI: InChI=1S/C11H12O3/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10/h2-3,5-6,8H,4,7H2,1H3
(3)Std. InChIKey: BOPPSUHPZARXTH-UHFFFAOYSA-N