benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide

• ChemBase ID: 133016
• Molecular Formular: C27H43NO3
• Molecular Mass: 429.63522
• Monoisotopic Mass: 429.32429424
• SMILES: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc1ccccc1.[OH-]
• Canonical SMILES: CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C.[OH-]
• InChI: InChI=1S/C27H42NO2.H2O/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H2/q+1;/p-1
• InChIKey: USLZJBWCHRRIAQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide
• IUPAC Traditional name: benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium oxidanide
• Synonyms: Benzethonium hydroxide solution

Database IDs

• CAS Number: 498-77-1
• Beilstein Number: 3915309
• PubChem SID: 24891633; 162227293
• PubChem CID: 12300038

CALCULATED PROPERTIES

• Acid pKa: 17.312347
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3706398
• LogD (pH = 7.4): 2.3706398
• Log P: 2.3706398
• Molar Refractivity: 139.0016 cm^3
• Polarizability: 50.34921 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3286
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-35-39/23/24/25
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H314-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3286 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~1.0 M in methanol (by HCl titration)
• Description: cationic

DETAILS

Sigma Aldrich - B2156

包装
1 L in glass bottle
25, 100, 500 mL in glass bottle