1-ethyl-3-methyl-1H-imidazol-3-ium (2S)-2-hydroxypropanoate

• ChemBase ID: 140996
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: CCn1cc[n+](c1)C.C[C@@H](C(=O)[O-])O
• Canonical SMILES: [O-]C(=O)[C@@H](O)C.CCn1cc[n+](c1)C
• InChI: InChI=1S/C6H11N2.C3H6O3/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
• InChIKey: RJCLZEKYUQKDAL-WNQIDUERSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium (2S)-2-hydroxypropanoate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium L-lactate
• Synonyms: EMIM Lactate; 1-Ethyl-3-methylimidazolium L-(+)-lactate; EMIM 乳酸盐; 1-乙基-3-甲基咪唑 L-(+)-乳酸盐

Database IDs

• CAS Number: 878132-19-5
• MDL Number: MFCD03427626
• PubChem SID: 162235232; 24885056
• PubChem CID: 2734252

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.1130686
• LogD (pH = 7.4): -3.1130686
• Log P: -3.1130686
• Molar Refractivity: 33.6013 cm^3
• Polarizability: 12.75589 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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% (HPLC)
• Empirical Formula (Hill Notation): C9H16N2O3

DETAILS

Sigma Aldrich - 669512

Packaging
5, 50 g in poly bottle