pentyl 4-aminobenzoate

• ChemBase ID: 295896
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: Nc1ccc(C(=O)OCCCCC)cc1
• Canonical SMILES: CCCCCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H17NO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9,13H2,1H3
• InChIKey: VKYWCHMXHQTCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl 4-aminobenzoate
• IUPAC Traditional name: pentyl 4-aminobenzoate
• Synonyms: 4-Aminobenzoic acid n-pentyl ester; n-Amyl 4-aminobenzoate; n-Pentyl 4-aminobenzoate; 对氨基苯甲酸正戊酯

Database IDs

• CAS Number: 13110-37-7
• MDL Number: MFCD00455845
• PubChem SID: 180681427
• PubChem CID: 25706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9154775
• LogD (pH = 7.4): 2.9162545
• Log P: 2.9162645
• Molar Refractivity: 61.2583 cm^3
• Polarizability: 23.251062 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%