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| CAS No.: | 28785-06-0 |
|---|---|
| Name: | 4-N-PROPYLBENZALDEHYDE |
| Molecular Structure: | |
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|
|
| 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 |
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- 28785-06-0
4-n-propylbenzaldehyde
| 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 | 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 | Yield |
|---|---|
| With oxygen; copper(l) chloride; palladium dichloride In tetrahydrofuran; water at 60℃; for 6h; | A 5% B 15% C 80% |
| 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 | Yield |
|---|---|
| With hexamethylenetetramine In acetic acid | |
| With ethanol; hexamethylenetetramine |
| 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; |
| 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 | 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 | 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%.
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%.
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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. |