methyl 3-(dimethylamino)-2-methylpropanoate

• ChemBase ID: 33392
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(=O)OC)(CN(C)C)C
• Canonical SMILES: COC(=O)C(CN(C)C)C
• InChI: InChI=1S/C7H15NO2/c1-6(5-8(2)3)7(9)10-4/h6H,5H2,1-4H3
• InChIKey: DDLJXUCYCFDNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(dimethylamino)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-(dimethylamino)-2-methylpropanoate
• Synonyms: 3-Dimethylamino-2-methylpropionic acid methyl ester; Methyl beta-(dimethylamino)isobutyrate; Methyl 3-dimethylamino-2-methylpropionate; Methyl 3-(dimethylamino)-2-methylpropanoate; 3-二甲基氨基-2-甲基丙酸甲酯

Database IDs

• CAS Number: 10205-34-2
• EC Number: 233-505-1
• MDL Number: MFCD00044842
• Beilstein Number: 1755266
• PubChem SID: 160996699
• PubChem CID: 112023

CALCULATED PROPERTIES

• Molar Refractivity: 40.1157 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.6920762
• LogD (pH = 7.4): -1.198339
• Log P: 0.5940458

PROPERTIES

Physical Property

• Boiling Point: 152-154°C
• Refractive Index: 1.4190

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 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: 97%; 98%