CAS No.28785-06-0,4-N-PROPYLBENZALDEHYDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	28785-06-0
Name:	4-N-PROPYLBENZALDEHYDE
Article Data:	23

Formula:	C₁₀H₁₂O
Molecular Weight:	148.205
Synonyms:	Benzaldehyde,p-propyl- (8CI);4-(n-Propyl)benzaldehyde;p-Propylbenzaldehyde;
EINECS:	249-221-6
Density:	0.985 g/cm³
Melting Point:	19 °C
Boiling Point:	239.907 °C at 760 mmHg
Flash Point:	96.544 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	26-36
PSA:	17.07000
LogP:	2.45160

Synthetic route

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

: 28785-06-0
4-n-propylbenzaldehyde

Conditions

Conditions	Yield
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

Conditions	Yield
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

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

...Expand

: 103-65-1
Propylbenzene

: 100-97-0
hexamethylenetetramine

: 28785-06-0
4-n-propylbenzaldehyde

Conditions

Conditions	Yield
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

Conditions	Yield
With hexamethylenetetramine In acetic acid
With ethanol; hexamethylenetetramine

: 79-37-8
oxalyl dichloride

: 103-65-1
Propylbenzene

: 28785-06-0
4-n-propylbenzaldehyde

Conditions

Conditions	Yield
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

Conditions	Yield
With titanium tetrachloride In chloroform at -20℃; for 0.75h;

: 52710-27-7
4-propylbenzoyl chloride

: 28785-06-0
4-n-propylbenzaldehyde

Conditions

Conditions	Yield
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

Conditions	Yield
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

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Consensus Reports

Reported in EPA TSCA Inventory.

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.