pentyl 4-hydroxybenzoate

• ChemBase ID: 176350
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1c(ccc(c1)C(=O)OCCCCC)O
• Canonical SMILES: CCCCCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3
• InChIKey: ZNSSPLQZSUWFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl 4-hydroxybenzoate
• IUPAC Traditional name: pentyl 4-hydroxybenzoate
• Synonyms: n-Amyl 4-hydroxybenzoate; 4-Hydroxybenzoic acid n-pentyl ester; n-Pentyl 4-hydroxybenzoate; 4-Hydroxybenzoic Acid Pentyl Ester; 4-Hydroxybenzoic Acid n-Amyl Ester; Amyl p-Hydroxybenzoate; NSC 309817; Pentyl 4-Hydroxybenzoate; Pentyl p-Hydroxybenzoate; Pentyl Paraben; 对羟基苯甲酸正戊酯

Database IDs

• CAS Number: 6521-29-5
• EC Number: 229-408-9
• MDL Number: MFCD00016479
• Beilstein Number: 2722438
• PubChem SID: 164232260
• PubChem CID: 23019

CALCULATED PROPERTIES

• Acid pKa: 8.500022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.441194
• LogD (pH = 7.4): 3.4086661
• Log P: 3.441625
• Molar Refractivity: 58.5388 cm^3
• Polarizability: 22.716377 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C
• Boiling Point: 197-200°C/10mm

Safety Information

• RTECS: DH2555000
• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - P283800

An antimicrobial agent used in cosmetic products.

REFERENCES

• Liu, H., et al.: Chem. Res. Toxicol., 19, 1540 (2006)
• Roberts, W., et al.: J. Pharm. Sci., 90, 1318 (2006)
• Magnusson, B., et al.: J. Invest. Dermatol., 122, 993 (2006)