ethyl 3-(dimethylamino)propanoate

• ChemBase ID: 251294
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(CCN(C)C)OCC
• Canonical SMILES: CCOC(=O)CCN(C)C
• InChI: InChI=1S/C7H15NO2/c1-4-10-7(9)5-6-8(2)3/h4-6H2,1-3H3
• InChIKey: IZMJWGJGVGRWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(dimethylamino)propanoate
• IUPAC Traditional name: ethyl 3-(dimethylamino)propanoate
• Synonyms: ethyl 3-(dimethylamino)propanoate; 3-Dimethylaminopropionic acid ethyl ester; Ethyl 3-dimethylaminopropionate; 3-二甲基氨基丙酸乙酯

Database IDs

• CAS Number: 20120-21-2
• EC Number: 243-524-7
• MDL Number: MFCD00015166
• Beilstein Number: 1702477
• PubChem SID: 164307204
• PubChem CID: 88372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.752627
• LogD (pH = 7.4): -1.1250675
• Log P: 0.40786752
• Molar Refractivity: 40.2898 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-57°C/12mm
• Flash Point: 58°C(136°F)
• Density: 0.915
• Refractive Index: 1.4190
• Hydrophobicity(logP): 1.028

Safety Information

• RTECS: AY5992700
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%

REFERENCES

• Alkyl 3-dimethylaminopropionates have been used as the synthetic equivalents of acrylate anions, by ɑ-lithiation, reaction with the appropriate electrophile and elimination: J. Org. Chem., 46, 4536 (1981):