tert-butyl(2-methylbut-3-en-2-yl)amine

• ChemBase ID: 146835
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: CC(C)(C)NC(C)(C)C=C
• Canonical SMILES: C=CC(NC(C)(C)C)(C)C
• InChI: InChI=1S/C9H19N/c1-7-9(5,6)10-8(2,3)4/h7,10H,1H2,2-6H3
• InChIKey: SXGXCSASZBCDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(2-methylbut-3-en-2-yl)amine
• IUPAC Traditional name: tert-butyl(2-methylbut-3-en-2-yl)amine
• Synonyms: N-tert-Butyl-1,1-dimethylallylamine; N-叔丁基-1,1-二甲基烯丙基胺

Database IDs

• CAS Number: 40137-02-8
• MDL Number: MFCD02093663
• PubChem SID: 162241027; 24873708
• PubChem CID: 14477

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9374776
• LogD (pH = 7.4): -0.3729157
• Log P: 2.2894826
• Molar Refractivity: 46.7187 cm^3
• Polarizability: 18.653461 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141 °C(lit.)
• Flash Point: 21 °C; 69.8 °F
• Density: 0.774 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 10-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-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 2920 8/PG 1

Product Information

• Purity: 95%
• Linear Formula: H2C=CHC(CH3)2NHC(CH3)3

DETAILS

Sigma Aldrich - 513717

Packaging
5 g in glass bottle