hexyl 4-aminobenzoate

• ChemBase ID: 235674
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(c1ccc(N)cc1)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H19NO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9H,2-5,10,14H2,1H3
• InChIKey: UWIGKXXCHKVGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 4-aminobenzoate
• IUPAC Traditional name: hexyl 4-aminobenzoate
• Synonyms: hexyl 4-aminobenzoate

Database IDs

• MDL Number: MFCD00188946
• PubChem SID: 164291584
• PubChem CID: 1563370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3600461
• LogD (pH = 7.4): 3.3608232
• Log P: 3.3608332
• Molar Refractivity: 65.8593 cm^3
• Polarizability: 25.093487 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 4.039

Product Information

• Purity: 95%