hexadecyl(2-hydroxyethyl)dimethylazanium dihydrogen phosphate

• ChemBase ID: 152077
• Molecular Formular: C20H46NO5P
• Molecular Mass: 411.556701
• Monoisotopic Mass: 411.31136021
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCO.OP(=O)(O)[O-]
• Canonical SMILES: [O-]P(=O)(O)O.CCCCCCCCCCCCCCCC[N+](CCO)(C)C
• InChI: InChI=1S/C20H44NO.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20-22;1-5(2,3)4/h22H,4-20H2,1-3H3;(H3,1,2,3,4)/q+1;/p-1
• InChIKey: SGZVXLFVBKDMJH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl(2-hydroxyethyl)dimethylazanium dihydrogen phosphate
• IUPAC Traditional name: hexadecyl(2-hydroxyethyl)dimethylazanium dihydrogen phosphate
• Synonyms: Luviquat™ mono CP; Cetyldimethyl(2-hydroxyethyl)ammonium dihydrogen phosphate; Dimethylhexadecyl(2-hydroxyethyl)ammonium dihydrogen phosphate; Hexadecyl(2-hydroxyethyl)dimethylammonium dihydrogen phosphate solution; 二甲基十六烷基(2-羟乙基)磷酸二氢铵; 鲸蜡基二甲基(2-羟乙基)磷酸二氢铵; N,N-二甲基-N-(2-羟基乙基)十六烷基季铵磷酸盐 溶液

Database IDs

• CAS Number: 85563-48-0
• MDL Number: MFCD03095478
• PubChem SID: 162246222; 24872996
• PubChem CID: 10237859

CALCULATED PROPERTIES

• Acid pKa: 13.968328
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9964539
• LogD (pH = 7.4): 1.996456
• Log P: 1.9964539
• Molar Refractivity: 111.2796 cm^3
• Polarizability: 39.693527 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F
• Refractive Index: n20/D 1.381

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/38-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• RID/ADR: UN 3082 9/PG 3

Product Information

• Concentration: ~30% in H2O
• Description: cationic
• Linear Formula: CH3(CH2)15N(CH3)2(CH2CH2OH)[OPO(OH)2]

DETAILS

Sigma Aldrich - 49581

Packaging
1 L in poly bottle
Legal Information
Luviquat is a trademark of BASF SE