Pentyl 4-hydroxybenzoate

Base Information

• Chemical Name: Pentyl 4-hydroxybenzoate
• CAS No.: 6521-29-5
• Molecular Formula: C12H16 O3
• Molecular Weight: 208.257
• Hs Code.: 2918290000
• European Community (EC) Number: 229-408-9
• NSC Number: 309817
• UNII: SJV2E4C7DM
• DSSTox Substance ID: DTXSID9047887
• Nikkaji Number: J87.220B
• Wikidata: Q10348393
• ChEMBL ID: CHEMBL3183634
• Mol file: 6521-29-5.mol

Synonyms:Pentyl 4-hydroxybenzoate;6521-29-5;Amyl 4-hydroxybenzoate;n-Pentyl 4-hydroxybenzoate;Pentylparaben;Pentyl p-hydroxybenzoate;Pentyl Paraben;Benzoic acid, 4-hydroxy-, pentyl ester;Amylparaben;p-Hydroxybenzoic acid pentyl ester;NSC 309817;p-Oxybenzoesaurepentylester;BENZOIC ACID, p-HYDROXY-, PENTYL ESTER;Amyl4-Hydroxybenzoate;4-Hydroxybenzoic Acid n-Amyl Ester;n-Amyl 4-hydroxybenzoate;p-Oxybenzoesaurepentylester [German];EINECS 229-408-9;UNII-SJV2E4C7DM;SJV2E4C7DM;n-Pentyl-4-hydroxybenzoate;BRN 2722438;DTXSID9047887;NSC-309817;Amyl p-Hydroxybenzoate;4-Hydroxybenzoic Acid Pentyl Ester;MFCD00016479;Pentyl4-hydroxybenzoate;n-Amyl-4-hydroxybenzoate;SCHEMBL1972693;AMYL-PARA-HYDROXYBENZOATE;CHEMBL3183634;DTXCID9027863;4-Hydroxybenzoic Acid Amyl Ester;Tox21_200551;4-Hydroxybenzoic acid-n-pentyl ester;NSC309817;NCGC00248696-01;NCGC00258105-01;AS-18980;LS-37655;CAS-6521-29-5;CS-0312823;FT-0673618;H0208;D90816;Q10348393;Pentyl 4-hydroxybenzoate, analytical reference material

Chemical Property of Pentyl 4-hydroxybenzoate

Chemical Property:

• Melting Point: 37-38°C
• Boiling Point: 197-200°C 10mm
• PKA: 8.22±0.15(Predicted)
• Flash Point: 197-200°C/10mm
• PSA: 46.53000
• Density: 1.085±0.06 g/cm3(Predicted)
• LogP: 2.73920
• Storage Temp.: 0-10°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: Insoluble in water. Slightly soluble in chloroform, methanol.
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

98%,99%, ^*data from raw suppliers

PentylParaben ^*data from reagent suppliers

Safty Information:

• Statements: 36/38-43
• Safety Statements: 24/25-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC(=O)C1=CC=C(C=C1)O
• Uses: An antimicrobial An antimicrobial agent used in cosmetic products.

Technology Process of Pentyl 4-hydroxybenzoate

There total 3 articles about Pentyl 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: 71.0%

n-pentyl formate (638-49-3) + 4-hydroxy-benzoic acid (99-96-7) → pentyl p-hydroxybenzoate (6521-29-5)

Guidance literature:

With tert.-butylhydroperoxide; copper(II) bis(trifluoromethanesulfonate); In 1,2-dichloro-ethane; at 130 ℃; for 12h; Sealed tube;

DOI:10.1039/c4ob00193a

Reference yield: 41.1%

pentan-1-ol (71-41-0) + 4-hydroxy-benzoic acid (99-96-7) → pentyl p-hydroxybenzoate (6521-29-5)

Guidance literature:

With sulfuric acid; In toluene; for 4h; Heating;

DOI:10.1211/002235702568

Reference yield:

pentan-1-ol (71-41-0) + 4-hydroxy-benzaldehyde (123-08-0,65581-83-1) → pentyl p-hydroxybenzoate (6521-29-5)

Guidance literature:

With urea-2,2-dihydroperoxypropane; hydrogen bromide; acetic acid; at 20 ℃; for 13h;

DOI:10.1002/jccs.201600777

upstream raw materials:

pentan-1-ol

4-hydroxy-benzoic acid

n-pentyl formate

4-hydroxy-benzaldehyde

Refernces

• 1、 Liu, Jun,Shao, Changdong,Zhang, Yanghui,Shi, Guangfa,Pan, Shulei. "Copper-catalyzed highly efficient ester formation from carboxylic acids/esters and formates". supporting information. p. 2637 - 2640. Retrieved 2014/05/06.
• 2、 Patel, Chirag K.,Owen, Caroline P.,Ahmed, Sabbir. "Inhibition of estrone sulfatase (ES) by alkyl and cycloalkyl ester derivatives of 4-[(aminosulfonyl)oxy] benzoic acid". . p. 605 - 609. Retrieved 2007/10/03.