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5736-85-6

Basic Information
CAS No.: 5736-85-6
Name: 4-N-PROPOXYBENZALDEHYDE
Article Data: 85
Molecular Structure:
Molecular Structure of 5736-85-6 (4-N-PROPOXYBENZALDEHYDE)
Formula: C10H12O2
Molecular Weight: 164.204
Synonyms: Benzaldehyde,p-propoxy- (6CI,7CI,8CI);1,4-Propoxybenzaldehyde;4-Propoxybenzaldehyde;NSC32509;NSC 406729;p-Propoxybenzaldehyde;
Density: 1.038 g/cm3
Melting Point: 268 °C
Boiling Point: 263 °C at 760 mmHg
Flash Point: 118.3 °C
Appearance: clear, very light yellow liquid
Hazard Symbols: HarmfulXn, IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 26-27-36/37/39
PSA: 26.30000
LogP: 2.28790
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  • 4-N-PROPOXYBENZALDEHYDE

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    4-N-PROPOXYBENZALDEHYDE

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  • 4-N-PROPOXYBENZALDEHYDE

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    4-N-PROPOXYBENZALDEHYDE

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    Hangzhou KieRaychem Co.,Ltd.is located in Yuhang District of Hangzhou City and specialized in the chemical product customization, development, sales, import and export. Current business is focused on fine chemicals, pharmaceutical materials and int

    Hangzhou KieRaychem Co.,Ltd.is located in Yuhang District of Hangzhou City and specialized in the chemical product customization, development, sales, import and export. Current bus

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  • 4-n-Propoxybenzaldehyde

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    5736-85-6

    4-n-Propoxybenzaldehyde

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  • 4-Propoxybenzaldehyde

  • Casno:

    5736-85-6

    4-Propoxybenzaldehyde

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    Stable supplying Package:according to order Application:organic synthesis Transportation:by sea or air Port:Qingdao or Shanghai

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  • 4-propoxybenzaldehyde

  • Casno:

    5736-85-6

    4-propoxybenzaldehyde

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    At Capot,We can synthesize and purify your complex molecules from 100 gram to 10 tons.Appearance:Clear colorless to light yellow liquid Storage:Dry,Seal and Cool place Package:1G,5G,10G,25G,100G,250G,500G,1KG,5KG,10KG,25KG,50KG,100KG,150KG,200KG. App

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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.

4-Propoxybenzaldehyde can be obtained by 4-hydroxy-benzaldehyde and 1-bromo-propane

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%.

4-Propoxybenzaldehyde can react with 5-amino-tropolone and 5-(4'-propoxybenzylidene)aminotropolone

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.