tert-butyl(propan-2-yl)amine

• ChemBase ID: 145995
• Molecular Formular: C7H17N
• Molecular Mass: 115.21658
• Monoisotopic Mass: 115.13609955
• SMILES: CC(C)NC(C)(C)C
• Canonical SMILES: CC(NC(C)(C)C)C
• InChI: InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3
• InChIKey: ZWXQPERWRDHCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(propan-2-yl)amine
• IUPAC Traditional name: tert-butyl(isopropyl)amine
• Synonyms: N-tert-Butylisopropylamine; N-Isopropyl-tert-butylamine; N-叔丁基异丙胺; N-叔丁基异丙醇胺

Database IDs

• CAS Number: 7515-80-2
• EC Number: 231-370-3
• MDL Number: MFCD00037059
• Beilstein Number: 1846752
• PubChem SID: 24863283; 162240195
• PubChem CID: 82023

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6037617
• LogD (pH = 7.4): -1.377874
• Log P: 1.6344641
• Molar Refractivity: 37.6664 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 12.03 Å^2

PROPERTIES

Physical Property

• Boiling Point: 98 °C(lit.); 98°C
• Flash Point: 25 °C; -3°C(26°F); 77 °F
• Density: 0.727; 0.727 g/mL at 25 °C(lit.)
• Refractive Index: 1.3980; n20/D 1.398(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2733; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-34; 11-34
• Safety Statements: 26-36/37/39-45; 9-16-20-26-33-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H318; H226-H314
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P280-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 2733 3/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3CNHCH(CH3)2

DETAILS

Sigma Aldrich - 374148

Packaging
5 g in ampule