tetrabutylazanium (2S)-2-hydroxypropanoate

• ChemBase ID: 136928
• Molecular Formular: C19H41NO3
• Molecular Mass: 331.53374
• Monoisotopic Mass: 331.30864418
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C[C@@H](C(=O)[O-])O
• Canonical SMILES: C[C@@H](C(=O)[O-])O.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C3H6O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(4)3(5)6/h5-16H2,1-4H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
• InChIKey: MSLTZKLJPHUCPU-WNQIDUERSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium (2S)-2-hydroxypropanoate
• IUPAC Traditional name: tetrabutylammonium L-lactate; tetrabutylammonium L-(+)-lactate
• Synonyms: Tetrabutylammonium L-lactate; L-Lactic acid tetrabutylammonium salt solution; Tetrabutylammonium L-lactate solution; Tetra-n-butylammonium L-lactate; L-乳酸四丁基铵; L-乳酸 四丁基铵盐 溶液; 四正丁基 L-乳酸铵 溶液; 四正丁基L-乳酸铵

Database IDs

• CAS Number: 178324-24-8
• MDL Number: MFCD00216638
• PubChem SID: 24885979; 162231195
• PubChem CID: 16218415

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Density: 0.957; 0.987 g/mL at 25 °C
• Refractive Index: n20/D 1.438
• Optical Rotation: [α]20/D -4.5±0.5°, neat; [α]20/D -4.6°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37; 36/37/38; 36/38
• Safety Statements: 26; 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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: 70% w/w aq. soln.
• Concentration: ~70% in H2O (NT); 70 wt. % in H2O
• Impurities: ~30% water
• Linear Formula: [CH3(CH2)3]4N[CH3CH(OH)CO2]
• Empirical Formula (Hill Notation): C19H41NO3

DETAILS

Sigma Aldrich - 69784

Packaging
10 mL in poly bottle