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

• ChemBase ID: 146861
• Molecular Formular: C9H17N
• Molecular Mass: 139.23798
• Monoisotopic Mass: 139.13609955
• SMILES: CC(C)(C)NC(C)(C)C#C
• Canonical SMILES: C#CC(NC(C)(C)C)(C)C
• InChI: InChI=1S/C9H17N/c1-7-9(5,6)10-8(2,3)4/h1,10H,2-6H3
• InChIKey: YXIAJHJGVGZXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(2-methylbut-3-yn-2-yl)amine
• IUPAC Traditional name: tert-butyl(2-methylbut-3-yn-2-yl)amine
• Synonyms: N-tert-Butyl-1,1-dimethylpropargylamine; N-(1,1-Dimethylethyl)-2-methyl-3-butyn-2-amine; N-tert-Butyl-1,1-dimethyl-2-propynylamine; N-tert-Butyl-1,1-dimethylpropargylamine; N-叔丁基-1,1-二甲基炔丙基胺

Database IDs

• CAS Number: 1118-17-8
• MDL Number: MFCD02093662
• PubChem SID: 24873705; 162241053
• PubChem CID: 70920

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4053768
• LogD (pH = 7.4): -0.42607117
• Log P: 1.7863159
• Molar Refractivity: 45.1362 cm^3
• Polarizability: 17.773985 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136 °C(lit.)
• Flash Point: 18 °C; 64.4 °F
• Density: 0.787 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: HC≡CC(CH3)2NHC(CH3)3

DETAILS

Sigma Aldrich - 513695

Packaging
5 g in glass bottle

Toronto Research Chemicals - B691070

Used for cyclizations of propynyl compounds: a synthesis of 2,4-imidazolidinediones (hydantoins).

REFERENCES

• Xie, J., et al.: Bioorg. Med. Chem., 15, 458 (2007)