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Reported in EPA TSCA Inventory.
The IUPAC name of this chemical is 4-propoxybenzaldehyde. With the CAS registry number 5736-85-6, it is also named as Benzaldehyde, 4-propoxy-. The product's categories are Benzaldehyde (Building Blocks for Liquid Crystals); Building Blocks for Liquid Crystals; Functional Materials; Aldehydes; C10 to C21; Carbonyl Compounds. It is sensitive to air, so people should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.76; (5)ACD/BCF (pH 5.5): 74.08; (6)ACD/BCF (pH 7.4): 74.08; (7)ACD/KOC (pH 5.5): 758.5; (8)ACD/KOC (pH 7.4): 758.5; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 48.94 cm3; (15)Molar Volume: 158.1 cm3; (16)Polarizability: 19.4×10-24 cm3; (17)Surface Tension: 36.4 dyne/cm; (18)Enthalpy of Vaporization: 50.08 kJ/mol; (19)Vapour Pressure: 0.0106 mmHg at 25°C; (20)Rotatable Bond Count: 4; (21)Exact Mass: 164.08373; (22)MonoIsotopic Mass: 164.08373; (23)Topological Polar Surface Area: 26.3; (24)Heavy Atom Count: 12; (25)Complexity: 126.
Preparation of 4-Propoxybenzaldehyde: It is used as spice. It also can be obtained by 4-hydroxy-benzaldehyde and 1-bromo-propane. This reaction needs reagent K2CO3 and solvent acetone by heating.
Uses of 4-Propoxybenzaldehyde: It can react with 5-amino-tropolone and 5-(4'-propoxybenzylidene)aminotropolone. This reaction needs solvent ethanol by heating. The reaction time is 2 hours. The yield is 80%.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, take off immediately all contaminated clothing. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1ccc(OCCC)cc1
2. InChI:InChI=1/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3
3. InChIKey:FGXZWMCBNMMYPL-UHFFFAOYAW
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 1800uL/kg (1.8mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
rat | LD50 | oral | 1600uL/kg (1.6mL/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. | |
rat | LD50 | skin | 9mL/kg (9mL/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 26, 1948. |