ethyl 4-(butylamino)benzoate

• ChemBase ID: 151148
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: CCCCNc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCCCNc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3
• InChIKey: GTXRSQYDLPYYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(butylamino)benzoate
• IUPAC Traditional name: ethyl 4-(butylamino)benzoate
• Synonyms: Ethyl 4-(butylamino)benzoate; p-(Butylamino)benzoic Acid Ethyl Ester; Ethyl p-Butylaminobenzoate; 4-(Butylamino)benzoic Acid Ethyl Ester; 4-(正丁基氨基)苯甲酸乙酯

Database IDs

• CAS Number: 94-32-6
• EC Number: 202-322-9
• MDL Number: MFCD00017283
• PubChem SID: 24867545; 162245306
• PubChem CID: 66746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1261222
• LogD (pH = 7.4): 3.1301563
• Log P: 3.1302078
• Molar Refractivity: 66.8993 cm^3
• Polarizability: 25.092619 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)
• Boiling Point: 220 °C/2 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3NHC6H4CO2C2H5

DETAILS

Sigma Aldrich - 439835

Packaging
5 g in glass bottle

Toronto Research Chemicals - B690705

4-(Butylamino)benzoic Acid Ethyl Ester is an N-alkylated ester derivative of aminobenzoic acid. 4-(Butylamino)benzoic Acid Ethyl Ester is an impurity of Benzonatate (B204500).

REFERENCES

• Brantner, A. et al.: Int. Symp. Chromatogr. Electrophor., Lect. Pap., 6, 401 (1971)