Isopentyl 4-hydroxybenzoate

Base Information

• Chemical Name: Isopentyl 4-hydroxybenzoate
• CAS No.: 6521-30-8
• Molecular Formula: C12H16 O3
• Molecular Weight: 208.257
• European Community (EC) Number: 229-409-4
• UNII: 1Y9H45T4SN
• DSSTox Substance ID: DTXSID4064397
• Nikkaji Number: J151.144K
• Wikidata: Q27253183
• Mol file: 6521-30-8.mol

Synonyms:6521-30-8;Isopentyl 4-hydroxybenzoate;4-Hydroxybenzoic Acid Isoamyl Ester;Isoamyl 4-Hydroxybenzoate;Isoamyl p-hydroxybenzoate;3-methylbutyl 4-hydroxybenzoate;Benzoic acid, 4-hydroxy-, 3-methylbutyl ester;p-Hydroxybenzoic acid isoamyl ester;UNII-1Y9H45T4SN;1Y9H45T4SN;EINECS 229-409-4;Benzoic acid, p-hydroxy-, isopentyl ester;Isoamylparaben;isoamyl paraben;Isopentyl4-hydroxybenzoate;iso-Amyl-4-hydroxybenzoate;Isopentyl 4-hydroxybenzoate #;SCHEMBL1257797;DTXSID4064397;ISOPENTYL P-HYDROXYBENZOATE;ISOPENTYL PARA-HYDROXYBENZOATE;MFCD00017502;AKOS016846142;AS-59121;4-hydroxy-benzoic acid 3-methylbutyl ester;ISOPENTYL ALCOHOL, P-HYDROXYBENZOATE;CS-0454563;FT-0636171;H0214;D90818;A867707;Q27253183

Chemical Property of Isopentyl 4-hydroxybenzoate

Chemical Property:

• Melting Point: 62 °C
• Boiling Point: 242 °C
• PKA: 8.22±0.15(Predicted)
• Flash Point: 130.3oC
• PSA: 46.53000
• Density: 1.083±0.06 g/cm3(Predicted)
• LogP: 2.59510
• Storage Temp.: 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 193

Purity/Quality:

97% ^*data from raw suppliers

4-HydroxybenzoicAcidIsoamylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCOC(=O)C1=CC=C(C=C1)O

Technology Process of Isopentyl 4-hydroxybenzoate

There total 2 articles about Isopentyl 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: 85.1%

i-Amyl alcohol (123-51-3) + 4-hydroxy-benzoic acid (99-96-7) → Isoamyl p-hydroxybenzoate (6521-30-8)

Guidance literature:

With [HBth]H₂PW₁₂O₄₀; at 133 ℃; for 6h; Green chemistry;

DOI:10.1134/S1070428020050205

Reference yield:

Ethyl 4-hydroxybenzoate (120-47-8) + aluminium triisopentylate (25016-92-6) → Isoamyl p-hydroxybenzoate (6521-30-8)

Guidance literature:

With i-Amyl alcohol;

DOI:10.1002/ardp.19532860704

Reference yield:

Isoamyl p-hydroxybenzoate (6521-30-8) → 4-hydroxy-3-nitro-benzoic acid isopentyl ester

Guidance literature:

With nitric acid;

DOI:10.1002/ardp.19342721022

upstream raw materials:

Ethyl 4-hydroxybenzoate

aluminium triisopentylate

i-Amyl alcohol

4-hydroxy-benzoic acid

Downstream raw materials:

4-[3-(4'-Nonyloxy-biphenyl-4-yl)-propionyloxy]-benzoic acid 3-methyl-butyl ester