3-methylbutyl 4-(dimethylamino)benzoate

• ChemBase ID: 138739
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: CC(C)CCOC(=O)c1ccc(cc1)N(C)C
• Canonical SMILES: CC(CCOC(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C14H21NO2/c1-11(2)9-10-17-14(16)12-5-7-13(8-6-12)15(3)4/h5-8,11H,9-10H2,1-4H3
• InChIKey: OFSAUHSCHWRZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 4-(dimethylamino)benzoate
• IUPAC Traditional name: padimate A
• Synonyms: Isoamyl 4-(dimethylamino)benzoate,mixture of isomers; Isoamyl 4-(dimethylamino)benzoate; 对二甲氨基苯甲酸异戊酯（异构体混合物）

Database IDs

• CAS Number: 21245-01-2
• EC Number: 244-288-8
• MDL Number: MFCD00059356
• PubChem SID: 162232990; 24865370
• PubChem CID: 88836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6945868
• LogD (pH = 7.4): 3.6956708
• Log P: 3.6956847
• Molar Refractivity: 70.9341 cm^3
• Polarizability: 26.935041 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-155 °C/2.5 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.553(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3)2NC6H4CO2C5H11