(2-methylbut-3-yn-2-yl)(2,4,4-trimethylpentan-2-yl)amine

• ChemBase ID: 137328
• Molecular Formular: C13H25N
• Molecular Mass: 195.3443
• Monoisotopic Mass: 195.19869981
• SMILES: CC(C)(C)CC(C)(C)NC(C)(C)C#C
• Canonical SMILES: C#CC(NC(CC(C)(C)C)(C)C)(C)C
• InChI: InChI=1S/C13H25N/c1-9-12(5,6)14-13(7,8)10-11(2,3)4/h1,14H,10H2,2-8H3
• InChIKey: VFJXALVCGOCHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylbut-3-yn-2-yl)(2,4,4-trimethylpentan-2-yl)amine
• IUPAC Traditional name: (2-methylbut-3-yn-2-yl)(2,4,4-trimethylpentan-2-yl)amine
• Synonyms: 1,1-Dimethyl-N-tert-octylpropargylamine; 1,1-二甲基-N-叔辛基炔丙基胺

Database IDs

• CAS Number: 263254-99-5
• MDL Number: MFCD01863717
• PubChem SID: 162231591; 24873707
• PubChem CID: 5097905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13679232
• LogD (pH = 7.4): 1.0175873
• Log P: 3.3404732
• Molar Refractivity: 63.2849 cm^3
• Polarizability: 25.161928 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 206 °C(lit.)
• Flash Point: 154.4 °F; 68 °C
• Density: 0.815 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: HC≡CC(CH3)2NHC(CH3)2CH2C(CH3)3