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Cas Database |
| Name |
Propanoic acid, 2-methyl-, 1-phenylethyl ester |
EINECS | 231-894-2 |
| CAS No. | 7775-39-5 | Density | 0.996 g/cm3 |
| PSA | 26.30000 | LogP | 2.94680 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C12H16O2 | Boiling Point | 243.1 °C at 760 mmHg |
| Molecular Weight | 192.258 | Flash Point | 91.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Phenylethyl isobutyrate;Styralyl isobutyrate;1-Phenyl-1-ethyl 2-methylpropanoate;Methylphenylcarbinyl isobutyrate;FEMA No. 2687;Isobutyric acid, alpha-methylbenzyl ester;1-Phenyl-1-ethyl isobutyrate;alpha-Methylbenzyl 2-methylpropanoate;alpha-Methylbenzyl isobutyrate; |
Article Data | 15 |
Propanoic acid, 2-methyl-, 1-phenylethyl ester Synthetic route
- 98-85-1, 13323-81-4
1-Phenylethanol
- 97-72-3
2-Methylpropionic anhydride
- 7775-39-5
isobutyric acid 1-phenyl-ethyl ester
| Conditions | Yield |
|---|---|
| With bifunctional polymer In toluene at 20℃; for 1h; | 100% |
| With 4-N,N-dimethylaminopyridinium saccharinate at 25℃; for 2h; Inert atmosphere; Neat (no solvent); | 99% |
| 4-N,N-dimethylaminopyridinium saccharinate at 25℃; for 2h; Product distribution / selectivity; | 99.5% |
- 98-85-1, 13323-81-4
1-Phenylethanol
- 69638-94-4
isopropenyl isobutyrate
- 7775-39-5
isobutyric acid 1-phenyl-ethyl ester
| Conditions | Yield |
|---|---|
| With Zeolite NaA; neodymium (III) isopropoxide In n-heptane at 50℃; for 0.25h; | 89% |
- 98-85-1, 13323-81-4
1-Phenylethanol
- 79-31-2
isobutyric Acid
A
- 93-96-9
bis(1-phenylethyl)ether
B
- 7775-39-5
isobutyric acid 1-phenyl-ethyl ester
| Conditions | Yield |
|---|---|
| With iodine at 25℃; for 144h; |
- 1468-39-9
Isovaleric anhydride
- 98-85-1, 13323-81-4
1-Phenylethanol
- 7775-39-5
isobutyric acid 1-phenyl-ethyl ester
| Conditions | Yield |
|---|---|
| With 4-mesityl-6-methyl-3,4-dihydro-2H-benzo[4,5]thiazolo[3,2-a]pyrimidine; N-ethyl-N,N-diisopropylamine In dichloromethane at 20 - 25℃; |
- 7775-39-5
isobutyric acid 1-phenyl-ethyl ester
- 98-85-1, 13323-81-4
1-Phenylethanol
| Conditions | Yield |
|---|---|
| Stage #1: isobutyric acid 1-phenyl-ethyl ester With water; potassium hydroxide Stage #2: With hydrogenchloride In water |
- 7775-39-5
isobutyric acid 1-phenyl-ethyl ester
A
- 1445-91-6
(S)-1-phenylethanol
B
- 1517-69-7
(R)-1-phenylethanol
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol for 0.333333h; | |
| With water; sodium hydroxide In methanol for 6h; |
- 7775-39-5
isobutyric acid 1-phenyl-ethyl ester
A
- 1517-69-7
(R)-1-phenylethanol
B
- 138457-64-4
(1R)-1-phenylethyl 2-methylpropanoate
C
- 76149-13-8
(S)-1-phenylethyl 2-methylpropanoate
| Conditions | Yield |
|---|---|
| With sodium carbonate In toluene at 40℃; for 72h; Solvent; Reagent/catalyst; Temperature; Enzymatic reaction; enantioselective reaction; | A n/a B n/a C n/a |
Propanoic acid, 2-methyl-, 1-phenylethyl ester Specification
The CAS registry number of Propanoic acid, 2-methyl-, 1-phenylethyl ester is 7775-39-5. This chemical is also named as Isobutyric acid phenylethyl ester. Its EINECS registry number is 231-894-2. In addition, its molecular formula is C12H16O2 and molecular weight is 192.25424. Its systematic name is called 1-phenylethyl 2-methylpropanoate.
Physical properties about Propanoic acid, 2-methyl-, 1-phenylethyl ester are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.16; (5)ACD/BCF (pH 5.5): 147.19; (6)ACD/BCF (pH 7.4): 147.19; (7)ACD/KOC (pH 5.5): 1239.87; (8)ACD/KOC (pH 7.4): 1239.87; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.493; (13)Molar Refractivity: 56.06 cm3; (14)Molar Volume: 192.8 cm3; (15)Surface Tension: 33.4 dyne/cm; (16)Density: 0.996 g/cm3; (17)Flash Point: 91.3 °C; (18)Enthalpy of Vaporization: 48.02 kJ/mol; (19)Boiling Point: 243.1 °C at 760 mmHg; (20)Vapour Pressure: 0.0326 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(c1ccccc1)C)C(C)C
(2)InChI: InChI=1/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3
(3)InChIKey: JZCCYSDOUYQZMW-UHFFFAOYAT
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