CAS No.7775-39-5,FEMA 2687 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	7775-39-5
Name:	FEMA 2687
Article Data:	15

Formula:	C₁₂H₁₆O₂
Molecular Weight:	192.258
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;
EINECS:	231-894-2
Density:	0.996 g/cm³
Boiling Point:	243.1 °C at 760 mmHg
Flash Point:	91.3 °C
PSA:	26.30000
LogP:	2.94680

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

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

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

Conditions	Yield
With iodine at 25℃; for 144h;

...Expand

: 1468-39-9
Isovaleric anhydride

: 98-85-1, 13323-81-4
1-Phenylethanol

: 7775-39-5
isobutyric acid 1-phenyl-ethyl ester

Conditions

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

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

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

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

...Expand

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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