tetrahexylazanium benzoate

• ChemBase ID: 152148
• Molecular Formular: C31H57NO2
• Molecular Mass: 475.78978
• Monoisotopic Mass: 475.43893007
• SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.c1ccc(cc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccccc1.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
• InChI: InChI=1S/C24H52N.C7H6O2/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-24H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
• InChIKey: PSEQWFPWQRZBOO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrahexylazanium benzoate
• IUPAC Traditional name: tetrahexylazanium benzoate
• Synonyms: Tetra-n-hexylammonium benzoate; THAB; Tetrahexylammonium benzoate solution; 四正己基苯甲酸铵, tech; 四正己基苯甲酸铵 溶液

Database IDs

• CAS Number: 16436-29-6
• EC Number: 240-492-6
• MDL Number: MFCD00041982
• Beilstein Number: 4084122
• PubChem SID: 162246293; 24888880
• PubChem CID: 85419

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.879978
• LogD (pH = 7.4): 4.879978
• Log P: 4.879978
• Molar Refractivity: 128.2041 cm^3
• Polarizability: 46.510445 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 12 °C; 53.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Irritant (Xi)
• UN Number: 1230
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 36/37/38
• Safety Statements: 16-36/37-45; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H311 + H331-H370; H315-H319-H335
• GHS Precautionary statements: P210-P260-P280-P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2

Product Information

• Purity: ca 85%, water ca 10%
• Concentration: ~75% in methanol
• Linear Formula: [CH3(CH2)5]4N(C6H5COO)