methyl 3-(morpholin-4-yl)propanoate

• ChemBase ID: 8732
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(N1CCOCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CCN1CCOCC1
• InChI: InChI=1S/C8H15NO3/c1-11-8(10)2-3-9-4-6-12-7-5-9/h2-7H2,1H3
• InChIKey: YMSLLIGKMYXCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(morpholin-4-yl)propanoate
• IUPAC Traditional name: methyl 3-(morpholin-4-yl)propanoate
• Synonyms: Methyl 3-morpholinopropionate; Methyl 4-morpholinepropionate; methyl 3-morpholinopropanoate; methyl 3-morpholin-4-ylpropanoate; 4-吗啉丙酸甲酯

Database IDs

• CAS Number: 33611-43-7
• MDL Number: MFCD00023391
• PubChem SID: 24864139; 160972039
• PubChem CID: 101373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5450037
• LogD (pH = 7.4): -0.27795577
• Log P: -0.16744089
• Molar Refractivity: 44.6157 cm^3
• Polarizability: 17.755844 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 149°C
• Boiling Point: 112°C/15mm; 82 °C/2 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.06; 1.068 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Hydrophobicity(logP): 0.495

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C8H15NO3

DETAILS

Sigma Aldrich - 390372

Packaging
5 g in glass bottle