4-ethyl-4-methylmorpholin-4-ium methyl carbonate

• ChemBase ID: 140911
• Molecular Formular: C9H19NO4
• Molecular Mass: 205.25146
• Monoisotopic Mass: 205.13140809
• SMILES: CC[N+]1(CCOCC1)C.COC(=O)[O-]
• Canonical SMILES: CC[N+]1(C)CCOCC1.COC(=O)[O-]
• InChI: InChI=1S/C7H16NO.C2H4O3/c1-3-8(2)4-6-9-7-5-8;1-5-2(3)4/h3-7H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: JWKQGIUVWAJWAE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-methylmorpholin-4-ium methyl carbonate
• IUPAC Traditional name: 4-ethyl-4-methylmorpholin-4-ium methyl carbonate
• Synonyms: 4-Ethyl-4-methylmorpholinium methyl carbonate solution; 4-乙基-4-甲基吗啉甲基碳酸盐 溶液

Database IDs

• CAS Number: 947601-93-6
• MDL Number: MFCD09265061
• PubChem SID: 24885101; 162235149
• PubChem CID: 16218242

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.8338597
• LogD (pH = 7.4): -3.8338597
• Log P: -3.8338597
• Molar Refractivity: 49.7248 cm^3
• Polarizability: 15.048285 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120.2 °F; 49 °C
• Refractive Index: n20/D 1.408

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38-39/23/24/25
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H312 + H332-H315-H319-H335-H370
• GHS Precautionary statements: P260-P280-P305 + P351 + P338-P307 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Concentration: ~50% in methanol: water (2:3)
• Antion Traces: bromide (Br-): ≤10 mg/kg; chloride (Cl-): ≤10 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤10 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C9H19NO4

DETAILS

Sigma Aldrich - 671614

Packaging
10, 100 g in poly bottle
Application
CBILS: A Revolutionary Tool for ionic liquid synthesis