methyl 3-(dimethylamino)propanoate

• ChemBase ID: 151195
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CN(C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN(C)C
• InChI: InChI=1S/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3
• InChIKey: VSFJOMFYABROHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(dimethylamino)propanoate
• IUPAC Traditional name: methyl 3-(dimethylamino)propanoate
• Synonyms: Methyl 3-(dimethylamino)propionate; Methyl 3-(dimethylamino)propanoate; 3-(二甲氨基)丙酸甲酯

Database IDs

• CAS Number: 3853-06-3
• MDL Number: MFCD00009643
• PubChem SID: 162245352; 24854743
• PubChem CID: 199226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.109439
• LogD (pH = 7.4): -1.4818827
• Log P: 0.051059566
• Molar Refractivity: 35.5412 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154 °C(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 0.917 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.418(lit.)

Safety Information

• RTECS: AY5992870
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 95+%; 99%
• Linear Formula: (CH3)2NCH2CH2CO2CH3

DETAILS

Sigma Aldrich - 245593

Packaging
25, 100 g in glass bottle