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| CAS No.: | 122-63-4 |
|---|---|
| Name: | Benzyl propionate |
| Article Data: | 101 |
| Molecular Structure: | |
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| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | Propionicacid,benzyl ester (6CI,7CI,8CI);Benzyl propanoate;Phenylmethyl propanoate; |
| EINECS: | 204-559-3 |
| Density: | 1.034 g/cm3 |
| Melting Point: | 221-223 °C |
| Boiling Point: | 221.8 °C at 760 mmHg |
| Flash Point: | 96.1 °C |
| Solubility: | 100-742mg/L at 20-25℃ |
| Appearance: | Clear colourless liquid |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 2.13980 |
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| Conditions | Yield |
|---|---|
| With erbium(III) chloride at 50℃; for 1.5h; | 99% |
| With tris(pentafluorophenyl)borate In neat (no solvent) at 20℃; for 0.0166667h; Green chemistry; | 98% |
| With decamolybdodivanadogermanic acid nanoparticles at 24.84℃; for 0.166667h; Neat (no solvent); | 91% |
| Conditions | Yield |
|---|---|
| With dmap; 4-methyl-benzoyl chloride; triethylamine In tetrahydrofuran at 20℃; for 1h; | 98% |
| With N,N-bis[2-oxo-3-oxazolidinyl]phosphorodiamidic chloride; triethylamine In dichloromethane for 1h; Ambient temperature; | 95% |
| ammonium cerium(IV) nitrate In chloroform at 55 - 60℃; | 95% |
- 952423-86-8
3-(2-benzyloxycarbonyl-ethyldisulfanyl)-propionic acid benzyl ester
- 122-63-4
benzyl proprionate
| Conditions | Yield |
|---|---|
| With di-tert-butyl peroxide; triethyl phosphite In acetonitrile at 20℃; UV-irradiation; | 89% |
| With di-tert-butyl peroxide; triethyl phosphite In acetonitrile at 25℃; for 6h; Irradiation; | 89% |
| Conditions | Yield |
|---|---|
| With hydrogen; palladium nanoparticles In toluene at 20℃; for 24h; | 99% |
| With hydrogen; PdCl,N In methanol at 20℃; for 4h; Product distribution; Further Variations:; Catalysts; Solvents; time; | 97% |
| With sodium tetrahydroborate; copper(ll) sulfate pentahydrate; cobalt(II) chloride hexahydrate In methanol at 20℃; for 0.166667h; | 94% |
- 16850-01-4, 1192480-83-3
benzyl 2-sulfanylpropanoate
- 122-63-4
benzyl proprionate
| Conditions | Yield |
|---|---|
| With di-tert-butyl peroxide; triethyl phosphite In tetrahydrofuran | 95% |
| With di-tert-butyl peroxide; triethyl phosphite In acetonitrile at 25℃; for 6h; Irradiation; | 95% |
- 16850-00-3
benzyl 2-mercaptopropanoate
- 122-63-4
benzyl proprionate
| Conditions | Yield |
|---|---|
| With di-tert-butyl peroxide; triethyl phosphite In ethyl acetate | 93% |
| With di-tert-butyl peroxide; triethyl phosphite In acetonitrile at 25℃; for 6h; Irradiation; | 93% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide In water; acetonitrile at 80℃; for 24h; Sealed tube; | A 68% B 55% |
- 925-90-6
ethylmagnesium bromide
- 91285-94-8
O-benzyl S-(pyridin-2-yl)carbonothioate
- 122-63-4
benzyl proprionate
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0 - 50℃; for 1h; Temperature; Grignard Reaction; Inert atmosphere; | 80% |
| Conditions | Yield |
|---|---|
| With potassium carbonate at 90℃; for 16h; | 94% |
| Conditions | Yield |
|---|---|
| With potassium carbonate at 90℃; for 16h; | 94% |
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Specification
The CAS registry number of Propanoicacid, phenylmethyl ester is 122-63-4. The IUPAC name is benzyl propanoate. Its EINECS registry number is 204-559-3. In addition, the molecular formula is C10H12O2 and the molecular weight is 164.20. It is a kind of clear colourless liquid and belongs to the classes of A-BFlavors and Fragrances; Alphabetical Listings; Certified Natural Products; Flavors and Fragrances; A-B. During using it, you should avoid contact with skin and eyes.
Physical properties about this chemical are: (1)ACD/LogP: 2.46; (2)ACD/LogD (pH 5.5): 2.46; (3)ACD/LogD (pH 7.4): 2.46; (4)ACD/BCF (pH 5.5): 43.64; (5)ACD/BCF (pH 7.4): 43.64; (6)ACD/KOC (pH 5.5): 519.29; (7)ACD/KOC (pH 7.4): 519.29; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.501; (12)Molar Refractivity: 46.84 cm3; (13)Molar Volume: 158.7 cm3; (14)Polarizability: 18.56 ×10-24cm3; (15)Surface Tension: 35.7 dyne/cm; (16)Density: 1.034 g/cm3; (17)Flash Point: 96.1 °C; (18)Enthalpy of Vaporization: 45.82 kJ/mol; (19)Boiling Point: 221.8 °C at 760 mmHg; (20)Vapour Pressure: 0.105 mmHg at 25°C.
Preparation of Propanoicacid, phenylmethyl ester: it can be prepared by propionic acid and phenylmethanol. This reaction is a kind of esterification reaction and will need reagent PTSA/activated carbon. The reaction time is 25 seconds and the yield is about 80%.
Uses of Propanoicacid, phenylmethyl ester: it can be used in preparation of essence for food, cigarettes, soap and daily cosmetics. In addition, it can be used to get 2-methyl-3-oxo-pentanoic acid benzyl ester. This reaction is a kind of solvent-free claisen reaction and will need reagent powdered t-BuOK. The reaction time is 1 hour at reaction temperature of 120 °C. The yield is about 60%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)CC
(2)InChI: InChI=1/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
(3)InChIKey: VHOMAPWVLKRQAZ-UHFFFAOYAI
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 723, 1975. | |
| rat | LD50 | oral | 3300mg/kg (3300mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 723, 1975. |
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