Benzeneacetic acid, 4-butyl-a-methyl- supplier

Name
(2RS)-2-(4-BUTYLPHENYL)PROPANOIC ACID
EINECS
CAS No. 3585-49-7
Article Data5
CAS DataBase
Density 1.031 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₈O₂
Boiling Point 325.8 °C at 760 mmHg
Molecular Weight 206.285
Flash Point 222.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Butyl-a-methylbenzeneacetic acid;p-Butylhydratropic acid;2-(p-Butylphenyl)propionic acid;2-(4-n-Butylphenyl)propionic acid;Hydratropicacid, p-butyl- (7CI,8CI);
PSA 37.30000
LogP 3.21730

Synthetic route

: 3585-63-5
Ethyl 2-(4-butylphenyl)propanoate

: 3585-49-7
(+/-)-ibuprofen

Conditions

Conditions	Yield
With water; sodium hydroxide In ethanol at 20℃; for 3h;	95.5%

: 145240-28-4
4-butylphenylboronic acid

: 3585-49-7
(+/-)-ibuprofen

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: tetrakis(triphenylphosphine) palladium(0); copper(I) oxide; potassium carbonate / toluene / 18 h / 80 °C / Inert atmosphere 2.1: lithium hexamethyldisilazane / tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 2.2: 3 h / 20 °C 3.1: sodium hydroxide; water / ethanol / 3 h / 20 °C View Scheme

: 3585-49-7
(+/-)-ibuprofen

: 74808-09-6
2,3,4,6-tetra-O-benzyl-α-D-glucopyranosyl trichloroacetimidate

: 1-(2,3,4,6-tetra-O-benzyl-β-D-glucopyranosyloxy)-(+/-)-ibuprofen

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 4h; Acylation;	67%

: 3585-49-7
(+/-)-ibuprofen

: 1-(β-D-glucopyranosyloxy)-(+/-)-ibuprofen

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 67 percent / CH2Cl2 / 4 h / 20 °C 2: 76 percent / H2 / Pd/C / CH2Cl2; acetone View Scheme

Benzeneacetic acid, 4-butyl-a-methyl- Specification

The Benzeneacetic acid, 4-butyl-a-methyl-, with the CAS registry number 3585-49-7, is also known as 2-(4-n-Butylphenyl)Propionic acid. It belongs to the product category of Phenyl. This chemical's molecular formula is C₁₃H₁₈O₂ and molecular weight is 206.28. What's more, its systematic name is 2-(4-Butylphenyl)propanoic acid.

Physical properties about Benzeneacetic acid, 4-butyl-a-methyl- are: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 43.37; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 251.46; (8)ACD/KOC (pH 7.4): 3.99; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 60.81 cm³; (15)Molar Volume: 199.9 cm³; (16)Polarizability: 24.1×10^-24 cm³; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.031 g/cm³; (19)Flash Point: 222.8 °C; (20)Enthalpy of Vaporization: 59.95 kJ/mol; (21)Boiling Point: 325.8 °C at 760 mmHg; (22)Vapour Pressure: 9.18E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)C(C)c1ccc(CCCC)cc1
(2) InChI: InChI=1/C13H18O2/c1-3-4-5-11-6-8-12(9-7-11)10(2)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)
(3) InChIKey: FEFPDZIYEWFQFK-UHFFFAOYAA

Product Name

(2RS)-2-(4-BUTYLPHENYL)PROPANOIC ACID

Synthetic route

Benzeneacetic acid, 4-butyl-a-methyl- Specification

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