CAS No.2046-17-5,METHYL 4-PHENYLBUTYRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2046-17-5
Name:	METHYL 4-PHENYLBUTYRATE
Article Data:	101

Formula:	C₁₁H₁₄O₂
Molecular Weight:	178.231
Synonyms:	Butyricacid, 4-phenyl-, methyl ester (7CI,8CI);Methyl 4-phenylbutanoate;Methyl4-phenylbutyrate;Methyl benzenebutanoate;NSC 133895;Butyric acid, 4-phenyl-, methyl ester;
EINECS:	218-067-1
Density:	1.016 g/cm³
Melting Point:	78oC
Boiling Point:	258.9 °C at 760 mmHg
Flash Point:	112.2 °C
Appearance:	clear to pale yellow liquid
PSA:	26.30000
LogP:	2.18230

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Specification

The CAS register number of Benzenebutanoic acid,methyl ester is 2046-17-5. It also can be called as Methyl benzenebutanoate and the IUPAC name about this chemical is methyl 4-phenylbutanoate. The molecular formula about this chemical is C₁₁H₁₄O₂ and the molecular weight is 178.23.

Physical properties about Benzenebutanoic acid,methyl ester are: (1)ACD/LogP: 2.77; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 26.3 Å²; (5)Index of Refraction: 1.499; (6)Molar Refractivity: 51.47 cm³; (7)Molar Volume: 175.2 cm³; (8)Polarizability: 20.4x10^-24cm³; (9)Surface Tension: 35.5 dyne/cm; (10)Density: 1.016 g/cm³; (11)Flash Point: 112.2 °C; (12)Enthalpy of Vaporization: 49.65 kJ/mol; (13)Boiling Point: 258.9 °C at 760 mmHg; (14)Vapour Pressure: 0.0133 mmHg at 25 °C.

Preparation: this chemical can be prepared by methanol and (4-methoxy-4,4-bis-trimethylsilanyl-butyl)-benzene. This reaction will need reagent of 0.2M Et₄NOTs. The reaction needs ambient temperature and electrochemical oxidation. The yield is about 91%.

Benzenebutanoic acid,methyl ester can be prepared by methanol and (4-methoxy-4,4-bis-trimethylsilanyl-butyl)-benzene.

Uses of Benzenebutanoic acid,methyl ester: it can be used to produce 4-Phenyl-1-butan-1,1-d(2)-ol. This reaction will need reagent of lithium aluminium deuteride and solvent of diethyl ether. This reaction needs heating and the reaction time is 24 hours. The yield is about 90%.

Benzenebutanoic acid,methyl ester can be used to produce 4-Phenyl-1-butan-1,1-d(2)-ol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCCc1ccccc1
(2)InChI: InChI=1/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
(3)InChIKey: YRYZGVBKMWFWGT-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
(5)Std. InChIKey: YRYZGVBKMWFWGT-UHFFFAOYSA-N