(2-hydroxyethyl)trimethylazanium acetate

• ChemBase ID: 140374
• Molecular Formular: C7H17NO3
• Molecular Mass: 163.21478
• Monoisotopic Mass: 163.12084341
• SMILES: CC(=O)[O-].C[N+](C)(C)CCO
• Canonical SMILES: [O-]C(=O)C.OCC[N+](C)(C)C
• InChI: InChI=1S/C5H14NO.C2H4O2/c1-6(2,3)4-5-7;1-2(3)4/h7H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: QLKGUVGAXDXFFW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium acetate
• IUPAC Traditional name: choline acetate
• Synonyms: 2-Hydroxyethyl-trimethylammonium acetate; COL Acetate; Cholin acetate; 2-羟乙基-三甲基醋酸铵; COL 醋酸酯; 醋酸胆碱

Database IDs

• CAS Number: 14586-35-7
• PubChem SID: 24885068; 162234618
• PubChem CID: 11643980

CALCULATED PROPERTIES

• Acid pKa: 13.968714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -4.662269
• LogD (pH = 7.4): -4.6622667
• Log P: -4.662269
• Molar Refractivity: 42.194 cm^3
• Polarizability: 12.021414 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 140 °C; 284 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (T)
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C7H17NO3

DETAILS

Sigma Aldrich - 670189

Packaging
5, 50 g in poly bottle