bis(butan-2-yl)amine

• ChemBase ID: 148233
• Molecular Formular: C8H19N
• Molecular Mass: 129.24316
• Monoisotopic Mass: 129.15174961
• SMILES: CCC(C)NC(C)CC
• Canonical SMILES: CCC(NC(CC)C)C
• InChI: InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3
• InChIKey: OBYVIBDTOCAXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(butan-2-yl)amine
• IUPAC Traditional name: bis(sec-butyl)amine
• Synonyms: Di-sec-butylamine, mixture of (±) and meso; Bis(2-methylpropyl)amine; Di-sec-butylamine, (±) + meso; 二仲丁胺，内外消旋异构体混合物; 二仲丁胺, (+/-) +内消旋

Database IDs

• CAS Number: 626-23-3
• EC Number: 210-937-9
• MDL Number: MFCD00009326
• PubChem SID: 162242409; 24858585
• PubChem CID: 12277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.84031254
• LogD (pH = 7.4): -0.66430116
• Log P: 2.3989322
• Molar Refractivity: 42.0762 cm^3
• Polarizability: 17.036163 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70°C
• Boiling Point: 134-136°C; 135 °C/765 mmHg(lit.)
• Flash Point: 21 °C; 24°C(75°F); 69.8 °F
• Density: 0.753; 0.753 g/mL at 25 °C(lit.)
• Refractive Index: 1.4100; n20/D 1.41(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2733; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-20/21/22
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H225-H314-H302-H312-H332; H226-H302-H312-H332
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P280
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2733 3/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: [C2H5CH(CH3)]2NH

DETAILS

Sigma Aldrich - 307351

Packaging
50, 250 g in glass bottle