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4-Propylbenzaldehyde
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Name

4-Propylbenzaldehyde

 EINECS 249-221-6
CAS No. 28785-06-0 Density 0.985 g/cm3
PSA 17.07000 LogP 2.45160
Solubility N/A Melting Point 19 °C
Formula C10H12O Boiling Point 239.907 °C at 760 mmHg
Molecular Weight 148.205 Flash Point 96.544 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 22
Molecular Structure Molecular Structure of 28785-06-0 (4-N-PROPYLBENZALDEHYDE) Hazard Symbols HarmfulXn
Synonyms

Benzaldehyde,p-propyl- (8CI);4-(n-Propyl)benzaldehyde;p-Propylbenzaldehyde;

Article Data 23

4-Propylbenzaldehyde Synthetic route

2-(4-propyl-phenyl)-[1,3]dioxolane

28785-06-0

4-n-propylbenzaldehyde

Conditions
ConditionsYield
sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate In water at 30℃; for 0.0833333h;100%
89557-35-7

4-n-propylbenzaldehyde diethyl acetal

28785-06-0

4-n-propylbenzaldehyde

Conditions
ConditionsYield
In(OSO2CF3)3 In acetone at 20℃; for 0.5h;94%
With acetic acid In water for 17h; Heating;91%
With trifluoroacetic acid In dichloromethane at 25℃; for 20h;83%
With hydrogenchloride In tetrahydrofuran for 6.5h; Heating;
13402-36-3

1-propyl-1,3,5,7-cyclooctatetraene

A

28785-06-0

4-n-propylbenzaldehyde

B

59059-44-8

2-propylbenzaldehyde

C

103528-31-0

3-propylbenzaldehyde

Conditions
ConditionsYield
With oxygen; copper(l) chloride; palladium dichloride In tetrahydrofuran; water at 60℃; for 6h;A 5%
B 15%
C 80%
103-65-1

Propylbenzene

100-97-0

hexamethylenetetramine

28785-06-0

4-n-propylbenzaldehyde

Conditions
ConditionsYield
With trifluoroacetic acid at 80℃; Heating;70%
In trifluoroacetic acid at 80℃;
3166-97-0

1-(Chloromethyl)-4-propylbenzene

28785-06-0

4-n-propylbenzaldehyde

Conditions
ConditionsYield
With hexamethylenetetramine In acetic acid
With ethanol; hexamethylenetetramine
79-37-8

oxalyl dichloride

103-65-1

Propylbenzene

28785-06-0

4-n-propylbenzaldehyde

Conditions
ConditionsYield
With aluminium trichloride; hydrogen; palladium on activated charcoal 1.) tetrachloroethane, rt, 30 min; 2.) 100 deg C, normal pressure or 50 deg C, 30 atm; AcONa can be added; Multistep reaction;
4885-02-3

Dichloromethyl methyl ether

103-65-1

Propylbenzene

28785-06-0

4-n-propylbenzaldehyde

Conditions
ConditionsYield
With titanium tetrachloride In chloroform at -20℃; for 0.75h;
52710-27-7

4-propylbenzoyl chloride

28785-06-0

4-n-propylbenzaldehyde

Conditions
ConditionsYield
With tributyl-amine; hydrogen; palladium on activated charcoal In benzene for 6h; Ambient temperature;
103-65-1

Propylbenzene

28785-06-0

4-n-propylbenzaldehyde

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. HCl, H3PO4 / acetic acid
2: urotropine / acetic acid
View Scheme
Multi-step reaction with 2 steps
1: AlCl3 / trichloroethene / 0.5 h / Ambient temperature
2: H2; tributylamine / 10percent Pd/C / benzene / 6 h / Ambient temperature
View Scheme
2438-05-3

4-n-propylbenzoic acid

28785-06-0

4-n-propylbenzaldehyde

4-Propylbenzaldehyde Consensus Reports

Reported in EPA TSCA Inventory.

4-Propylbenzaldehyde Specification

The 4-Propylbenzaldehyde, with the CAS registry number 28785-06-0, is also known as 4-(n-Propyl)benzaldehyde. It belongs to the product categories of Aldehyde; Aromatic Aldehydes & Derivatives (substituted); Aldehydes; C10 to C21; Carbonyl Compounds. Its EINECS number is 249-221-6. This chemical's molecular formula is C10H12O and molecular weight is 148.20. What's more, its systematic name is 4-Propylbenzaldehyde. This chemcial should be sealed and stored in a cool and dry place. 

Physical properties of 4-Propylbenzaldehyde are: (1)ACD/LogP: 2.918; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 97.19; (6)ACD/BCF (pH 7.4): 97.19; (7)ACD/KOC (pH 5.5): 921.19; (8)ACD/KOC (pH 7.4): 921.19; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 47.188 cm3; (15)Molar Volume: 150.423 cm3; (16)Polarizability: 18.707×10-24cm3; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 0.985 g/cm3; (19)Flash Point: 96.544 °C; (20)Enthalpy of Vaporization: 47.681 kJ/mol; (21)Boiling Point: 239.907 °C at 760 mmHg; (22)Vapour Pressure: 0.04 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,3,5,7-tetraaza-adamantane and propylbenzene by heating. This reaction will need reagent CF3COOH. The yield is about 70%.

4-Propylbenzaldehyde can be prepared by 1,3,5,7-tetraaza-adamantane and propylbenzene by heating

Uses of 4-Propylbenzaldehyde: it can be used to produce 3-(4-propyl-phenyl)-propionic acid. It will need reagent (Et3N)2·(HCOOH)5. The yield is about 63%.

4-Propylbenzaldehyde can be used to produce 3-(4-propyl-phenyl)-propionic acid

When you are using this chemical, please be cautious about it as the following:
This chemcial is harmful if swallowed. 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=Cc1ccc(cc1)CCC
(2)Std. InChI: InChI=1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3
(3)Std. InChIKey: MAUCRURSQMOFGV-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1600mg/kg (1600mg/kg)   Journal of Pharmaceutical Sciences. Vol. 63, Pg. 1068, 1974.

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