butyl 2-aminobenzoate

• ChemBase ID: 52304
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(c1c(N)cccc1)OCCCC
• Canonical SMILES: CCCCOC(=O)c1ccccc1N
• InChI: InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3
• InChIKey: HUIYGGQINIVDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-aminobenzoate
• IUPAC Traditional name: butyl 2-aminobenzoate
• Synonyms: Butyl anthranilate; Butyl anthranilate; 邻氨基苯甲酸丁酯

Database IDs

• CAS Number: 7756-96-9
• EC Number: 231-816-7
• MDL Number: MFCD00036506
• PubChem SID: 162057067; 24900895
• PubChem CID: 24433
• FEMA ID: 2181
• Council of Europe Number: 252
• Flavis Number: 9.717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1214716
• LogD (pH = 7.4): 3.1216931
• Log P: 3.1216958
• Molar Refractivity: 56.6573 cm^3
• Polarizability: 21.411352 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.398342

PROPERTIES

Physical Property

• Boiling Point: 182°C; 303 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.06; 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545(lit.)
• Organoleptic: plum; sweet

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG1527000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥99%; 99%
• Grade: Kosher
• Linear Formula: 2-(H2N)C6H4CO2(CH2)3CH3

DETAILS

Sigma Aldrich - W218103

Packaging
100 g in glass bottle
5 kg in poly drum