(2-methylbut-3-yn-2-yl)(2-methylbutan-2-yl)amine

• ChemBase ID: 148225
• Molecular Formular: C10H19N
• Molecular Mass: 153.26456
• Monoisotopic Mass: 153.15174961
• SMILES: CCC(C)(C)NC(C)(C)C#C
• Canonical SMILES: CCC(NC(C#C)(C)C)(C)C
• InChI: InChI=1S/C10H19N/c1-7-9(3,4)11-10(5,6)8-2/h1,11H,8H2,2-6H3
• InChIKey: QZIVTSHQTWUMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylbut-3-yn-2-yl)(2-methylbutan-2-yl)amine
• IUPAC Traditional name: (2-methylbut-3-yn-2-yl)(2-methylbutan-2-yl)amine
• Synonyms: N-tert-Amyl-1,1-dimethylpropargylamine; N-叔戊基-1,1-二甲基炔丙基胺

Database IDs

• CAS Number: 2978-40-7
• MDL Number: MFCD02093678
• PubChem SID: 162242401; 24873783
• PubChem CID: 547435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.894718
• LogD (pH = 7.4): -0.01275793
• Log P: 2.3088384
• Molar Refractivity: 49.6602 cm^3
• Polarizability: 19.620955 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164 °C(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 0.809 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: C2H5C(CH3)2NHC(CH3)2C≡CH

DETAILS

Sigma Aldrich - 514934

Packaging
5 g in glass bottle