2,2,4,4-tetramethylpentan-3-imine

• ChemBase ID: 147976
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: CC(C)(C)C(=N)C(C)(C)C
• Canonical SMILES: N=C(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C9H19N/c1-8(2,3)7(10)9(4,5)6/h10H,1-6H3
• InChIKey: VCMKYJMEMATQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetramethylpentan-3-imine
• IUPAC Traditional name: 2,2,4,4-tetramethylpentan-3-imine
• Synonyms: 2,2,4,4-Tetramethyl-3-pentanone imine

Database IDs

• CAS Number: 29097-52-7
• MDL Number: MFCD00216566
• PubChem SID: 24866007; 162242156
• PubChem CID: 2755632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.34922037
• LogD (pH = 7.4): 1.3016765
• Log P: 3.7180142
• Molar Refractivity: 56.0716 cm^3
• Polarizability: 18.065203 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80 °C(lit.)
• Flash Point: 29 °C; 84.2 °F
• Density: 0.809 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(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: 95%
• Linear Formula: (CH3)3CC(=NH)C(CH3)3

DETAILS

Sigma Aldrich - 415502

Packaging
1, 5 g in glass bottle