2-methylbut-3-yn-2-amine

• ChemBase ID: 11114
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: C(#C)C(N)(C)C
• Canonical SMILES: C#CC(N)(C)C
• InChI: InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3
• InChIKey: VUGCBIWQHSRQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbut-3-yn-2-amine
• IUPAC Traditional name: 3-butyn-2-amine, 2-methyl-
• Synonyms: 1,1-Dimethylpropargylamine; 3-Amino-3-methyl-1-butyne; 2-Methyl-3-butyn-2-amine; 1,1-Dimethyl-prop-2-ynylamine; 2-Methylbut-3-yn-2-amine; 3-Amino-3-methylbut-1-yne; 2-Methyl-3-butyn-2-amine; 1,1-Dimethylpropargylamine; 1,1-二甲基丙炔胺; 3-氨基-3-甲基-1-丁炔; 2-甲基-3-丁炔-2-胺; 1,1-二甲基炔丙基胺

Database IDs

• CAS Number: 2978-58-7
• EC Number: 221-029-7
• MDL Number: MFCD00008052
• PubChem SID: 160974421
• PubChem CID: 76319

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6826706
• LogD (pH = 7.4): -1.7022425
• Log P: 0.29977587
• Molar Refractivity: 26.556 cm^3
• Polarizability: 10.386352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80 °C/760 mmHg; 79-80/760°C; 79-80°C
• Flash Point: 2 °C; -2°C; 2°C(36°F); 35.6 °F
• Density: 0.79; 0.79 g/mL at 25 °C
• Refractive Index: 1.4237; n20/D 1.4237

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Highly Flammable/Keep Cold; IRRITANT
• RTECS: ER9543533
• European Hazard Symbols: Corrosive (C); Flammable (F); X
• UN Number: 2733; UN2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22-34-43
• Safety Statements: 16-26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314-H334; H225-H314-H318-H302-H317
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H9N

DETAILS

Sigma Aldrich - 687189

Packaging
5 g in glass bottle