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| CAS No.: | 122-70-3 |
|---|---|
| Name: | 2-PHENYLETHYL PROPIONATE |
| Molecular Structure: | |
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|
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | NSC 404457;EcoPCO ACU;Propionicacid, phenethyl ester (6CI,7CI,8CI);2-Phenethyl propionate;2-Phenylethylpropanoate;Benzylcarbinyl propionate;Phenethyl alcohol propionate;Phenethyl propanoate;Phenethylpropionate;Phenylethyl propionate;b-Phenylethyl propionate; |
| EINECS: | 204-567-7 |
| Density: | 1.016 g/cm3 |
| Melting Point: | <25 °C |
| Boiling Point: | 251.9 °C at 760 mmHg |
| Flash Point: | 107.4 °C |
| Solubility: | 136mg/L at 25℃ |
| Appearance: | Clear colorless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 2.18230 |
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- 122-70-3
2-phenethyl propanoate
| Conditions | Yield |
|---|---|
| With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; cesium acetate; isopropyl alcohol at 100℃; Schlenk technique; Inert atmosphere; | 67% |
| With [RhCl2(p-cymene)]2; cesium acetate In isopropyl alcohol at 20 - 100℃; for 20h; Inert atmosphere; | 67% |
| Multi-step reaction with 2 steps 1: sodium iodide / acetone / 50 °C 2: [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; cesium acetate; isopropyl alcohol / 100 °C / Schlenk technique; Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| With pyridine; N-Bromosuccinimide; triphenylphosphine In dichloromethane; pentane for 2h; Ambient temperature; | 93% |
| With ion-exchange resin KU-2-8 In benzene at 80 - 85℃; | 92% |
| With dmap; triphenylphosphine; iodosodilactone In chloroform for 2h; Reflux; | 92% |
| Conditions | Yield |
|---|---|
| With zirconocene bis(perfluorooctanesulfonate) trihydrate*(tetrahydrofuran) In neat (no solvent) at 65℃; for 6h; Sealed tube; Green chemistry; chemoselective reaction; | 90% |
| Conditions | Yield |
|---|---|
| zinc(II) perchlorate at 20℃; for 1.25h; | 99% |
| With dmap for 0.05h; Irradiation; microwave; | 95% |
| Conditions | Yield |
|---|---|
| With tetradecyl(trihexyl)phosphonium bistriflamide; N-ethyl-N,N-diisopropylamine at 75℃; | 98% |
| With tetradecyl(trihexyl)phosphonium bistriflimide at 75℃; for 6h; | 98% |
| Conditions | Yield |
|---|---|
| With N,N,N,N,N,N-hexamethylphosphoric triamide; bromine; sodium hydrogencarbonate In dichloromethane; water | 89% |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane for 0.166667h; Ambient temperature; | 70% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-phenylethanol With bis(cyclopentadienyl)titanium dichloride; manganese; diiodomethane In tetrahydrofuran at 20℃; for 2.5h; Inert atmosphere; Stage #2: Ethyl propionate In tetrahydrofuran at 20℃; for 1.5h; Inert atmosphere; | |
| With recombinant acyltransferase from Mycobacterium smegmatis In aq. phosphate buffer at 25℃; for 0.5h; pH=8; Concentration; Green chemistry; Enzymatic reaction; |
- 122-70-3
2-phenethyl propanoate
| Conditions | Yield |
|---|---|
| With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; cesium acetate; isopropyl alcohol at 100℃; Schlenk technique; Inert atmosphere; | 71% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: benzene / 3 h / Ambient temperature 2: 2-propanol, di-tert-butyl hyponitrite / 5 h / 60 °C / average chain length radical chain View Scheme |
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Chemistry
Empirical Formula: C11H14O2
Molecular Weight: 178.23
Index of Refraction: 1.499
Flash Point: 107.4 °C
Density: 1.007 g/mL at 25 °C(lit.)
Enthalpy of Vaporization: 48.92 kJ/mol
Boiling Point: 251.9 °C at 760 mmHg
Vapour Pressure: 0.0199 mmHg at 25°C
IUPAC Name: Phenethyl propanoate
Appearance: Colourless or yellowish slighty oily liquid; very sweet odour reminiscent of red rose with a fruity undertone
Synonyms: FEMA 2867 ; FEMA 3867 ; Beta phenyl ethyl propionate ; B-phenylethyl propionate ; 2-Phenylethyl propionate ; Phenethyl propionate ; Phenyl ethyl propionate ; 2-Phenethyl propionate
Following is the molecular structure of Phenethyl propionate (122-70-3):
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Uses
Phenethyl propionate (122-70-3) is used as Flavor.
Production
Benzene, ethanol and propionic acid in the presence of concentrated sulfuric acid formed Phenethyl propionate (122-70-3) by direct esterification.
Toxicity Data With Reference
| 1. | orl-rat LD50:4000 mg/kg | FCTXAV Food and Cosmetics Toxicology. 12 (1974),807. | ||
| 2. | skn-rbt LD50:>5 g/kg | FCTXAV Food and Cosmetics Toxicology. 12 (1974),963. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Information of Phenethyl propionate (122-70-3):
Hazard Codes: Xi
Xi: Irritant.gif){kind=small}
Risk Statements 36/38
36/38: Irritating to eyes and skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 36: Wear suitable protective clothing
WGK Germany: 2
RTECS: AJ3255000