Isobutyl 4-hydroxybenzoate

Base Information

• Chemical Name: Isobutyl 4-hydroxybenzoate
• CAS No.: 4247-02-3
• Molecular Formula: C11H14O3
• Molecular Weight: 194.23
• Hs Code.: 29182900
• European Community (EC) Number: 224-208-8
• UNII: 0QQJ25X58G
• DSSTox Substance ID: DTXSID4020749
• Nikkaji Number: J909A
• Wikidata: Q27237117
• NCI Thesaurus Code: C92610
• RXCUI: 1364296
• ChEMBL ID: CHEMBL3182006
• Mol file: 4247-02-3.mol

Synonyms:i-BHB;isobutyl-4-hydroxybenzoate;isobutyl-p-hydroxybenzoate

Chemical Property of Isobutyl 4-hydroxybenzoate

Chemical Property:

• Appearance/Colour: White solid
• Vapor Pressure: 0.000556mmHg at 25°C
• Melting Point: 76 °C
• Refractive Index: 1.524
• Boiling Point: 302.3 °C at 760 mmHg
• PKA: 8.17±0.15(Predicted)
• Flash Point: 125.4 °C
• PSA: 46.53000
• Density: 1.105 g/cm³
• LogP: 2.20500
• Storage Temp.: 0-6°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: Insoluble in water.
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.094294304
• Heavy Atom Count: 14
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

IsobutylParaben ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xi,N
• Statements: 51/53
• Safety Statements: 22-24/25-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COC(=O)C1=CC=C(C=C1)O
• Uses: Isobutyl 4-hydroxybenzoate is used as an anti-microbial agent. It is also used as antiseptics for cosmetic field. An antimicrobial

Technology Process of Isobutyl 4-hydroxybenzoate

There total 1 articles about Isobutyl 4-hydroxybenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.6%

2-methyl-propan-1-ol (78-83-1) + 4-hydroxy-benzoic acid (99-96-7) → isobutyl 4-hydroxybenzoate (4247-02-3)

Guidance literature:

With [HBth]H₂PW₁₂O₄₀; at 108 ℃; for 5h; Green chemistry;

DOI:10.1134/S1070428020050205

Reference yield: 85.0%

3-(chloromethyl)-4-methoxybenzaldehyde (52577-09-0) + isobutyl 4-hydroxybenzoate (4247-02-3) → isobutyl 4-(5-formyl-2-methoxybenzyloxy)benzoate

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; acetonitrile; Reflux;

DOI:10.1007/s11172-015-0875-9

Reference yield: 65.0%

isobutyl 4-hydroxybenzoate (4247-02-3) + (S)-Glycidyl tosylate (70987-78-9,6746-81-2) → (S)-4-isobutoxycarbonylphenoxy-2,3-epoxypropane (160961-51-3)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 1.5h;

DOI:10.1016/0223-5234(94)90098-1

upstream raw materials:

2-methyl-propan-1-ol

4-hydroxy-benzoic acid

Downstream raw materials:

4-(tetra-O-acetyl-β-D-glucopyranosyloxy)-benzoic acid isobutyl ester

4-(5-bromopentoxy)isobutylbenzoate

(S)-4-isobutoxycarbonylphenoxy-2,3-epoxypropane

(R)-4-isobutoxycarbonylphenoxy-2,3-epoxypropane

Refernces

• 1、 Stout, David M.,Black, Lawrence A.,Barcelon-Yang, Cynthia,Matier, W. L.,Brown, Barry S.,et al.. "Ester Derivatives of 2,6-Bis(1-pyrrolidinylmethyl)-4-benzamidophenol as Short-Acting Antiarrhythmic Agents. 1". . p. 1910 - 1913. Retrieved 2007/10/02.