tris(2-methylprop-2-en-1-yl)amine

• ChemBase ID: 135474
• Molecular Formular: C12H21N
• Molecular Mass: 179.30184
• Monoisotopic Mass: 179.16739968
• SMILES: CC(=C)CN(CC(=C)C)CC(=C)C
• Canonical SMILES: CC(=C)CN(CC(=C)C)CC(=C)C
• InChI: InChI=1S/C12H21N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h1,3,5,7-9H2,2,4,6H3
• InChIKey: FXBJYRVIFGLPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-methylprop-2-en-1-yl)amine
• IUPAC Traditional name: tris(2-methylprop-2-en-1-yl)amine
• Synonyms: Tris(2-methylallyl)amine; 三(2-甲基烯丙基)胺

Database IDs

• CAS Number: 6321-40-0
• EC Number: 228-674-3
• MDL Number: MFCD00008596
• PubChem SID: 162229748
• PubChem CID: 80605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.050982025
• LogD (pH = 7.4): 1.5730978
• Log P: 3.1140027
• Molar Refractivity: 60.3222 cm^3
• Polarizability: 23.738333 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85 °C/15 mmHg(lit.)
• Flash Point: 127.4 °F; 53 °C
• Density: 0.794 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4575(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: 16-26-36/37/39
• 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: [H2C=C(CH3)CH2]3N