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61566-34-5

Basic Information
CAS No.: 61566-34-5
Name: Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-,methyl ester
Article Data: 89
Cas Database
Molecular Structure:
Molecular Structure of 61566-34-5 (Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-,methyl ester)
Formula: C14H20O2
Molecular Weight: 220.312
Synonyms: 2-(4-Isobutylphenyl)propionic acid methyl ester;Ibuprofen methyl ester;Methyl2-(4-isobutylphenyl)propionate;Methyl 2-(4'-isobutylphenyl)propanoate;Methyl2-(p-isobutylphenyl)propionate;Methyl α-(4-isobutylphenyl)propionate;Methyl α-(p-isobutylphenyl)propionate;Racemic ibuprofen methyl ester;
EINECS: 262-853-7
Density: 0.976 g/cm3
Melting Point: N/A
Boiling Point: 287.1 °C at 760 mmHg
Flash Point: 101.5 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26-36/37/39
Transport Information: N/A
PSA: 26.30000
LogP: 3.16160
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Specification

The Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-,methyl ester, with the CAS registry number of 61566-34-5, is also known as Methyl 2-[4-(2-methylpropyl)phenyl]propionate and Methyl 2-(4-isobutylphenyl)propanoate. Its EINECS registry number is 262-853-7. This chemical's molecular formula is C14H20O2 and molecular weight is 220.31. What's more, its IUPAC name is Methyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Physical properties about Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-,methyl ester are: (1)ACD/LogP: 4.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.18; (4)ACD/LogD (pH 7.4): 4.18; (5)ACD/BCF (pH 5.5): 890.17; (6)ACD/BCF (pH 7.4): 890.17; (7)ACD/KOC (pH 5.5): 4496.08; (8)ACD/KOC (pH 7.4): 4496.08; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 65.61 cm3; (15)Molar Volume: 225.7 cm3; (16)Polarizability: 26.01×10-24 cm3; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 0.976 g/cm3; (19)Flash Point: 101.5 °C; (20)Enthalpy of Vaporization: 52.62 kJ/mol; (21)Boiling Point: 287.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00254 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)C(c1ccc(cc1)CC(C)C)C
(2) InChI: InChI=1/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3
(3) InChIKey: YNZYUHPFNYBBFF-UHFFFAOYAP