butyl 4-aminobenzoate

• ChemBase ID: 108290
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CCCCOC(=O)c1ccc(N)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3
• InChIKey: IUWVALYLNVXWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-aminobenzoate
• IUPAC Traditional name: butamben
• Synonyms: Butyl 4-aminobenzoate; Butamben; 4-Aminobenzoic acid n-butyl ester; n-Butyl 4-aminobenzoate; n-BUTYL-p-AMINOBENZOATE; ''n''-butyl ''p''-aminobenzoate; Butamben; 氨苯丁酯; 4-氨基苯甲酸丁酯; 4-氨基苯甲酸正丁酯

Database IDs

• CAS Number: 94-25-7
• EC Number: 202-317-1
• MDL Number: MFCD00017112
• Beilstein Number: 1211465
• Merck Index: 141512
• PubChem SID: 162094337; 24845990
• PubChem CID: 2482
• CHEMBL: 127516
• Chemspider ID: 2388
• Unique Ingredient Identifier: EFW857872Q
• Wikipedia Title: Butamben

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4709089
• LogD (pH = 7.4): 2.471686
• Log P: 2.471696
• Molar Refractivity: 56.6573 cm^3
• Polarizability: 21.40935 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °C; 56-59°C; 57-58 °C(lit.); 57-58°C; 58°C (136.4°F)
• Boiling Point: 174 °C/8 mmHg(lit.); 174°C; 174°C/8mm

Safety Information

• Storage Warning: Light Sensitive
• RTECS: DG1530000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 24-26-37-60; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H317-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Admin Routes: Topical

Product Information

• Purity: ≥98.0% (NT); 99%
• Linear Formula: H2NC6H4CO2(CH2)3CH3