(3-aminopropyl)(propan-2-yl)amine

• ChemBase ID: 24378
• Molecular Formular: C6H16N2
• Molecular Mass: 116.20464
• Monoisotopic Mass: 116.13134852
• SMILES: N(CCCN)C(C)C
• Canonical SMILES: NCCCNC(C)C
• InChI: InChI=1S/C6H16N2/c1-6(2)8-5-3-4-7/h6,8H,3-5,7H2,1-2H3
• InChIKey: KFDIDIIKNMZLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(propan-2-yl)amine
• IUPAC Traditional name: (3-aminopropyl)(isopropyl)amine
• Synonyms: N-Isopropyl-1,3-propanediamine; β-ISOPROPYLAMINO-n-PROPYLAMINE; (3-aminopropyl)isopropylamine; N1-Isopropyl-1,3-propanediamine; N-异丙基-1,3-丙二胺

Database IDs

• CAS Number: 3360-16-5
• EC Number: 222-127-2
• MDL Number: MFCD00008208
• PubChem SID: 24858440; 160987685
• PubChem CID: 76888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.0194097
• LogD (pH = 7.4): -4.1553373
• Log P: -0.15651956
• Molar Refractivity: 36.676 cm^3
• Polarizability: 14.858968 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 0.83 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4425(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2734
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34; R:10-35
• Safety Statements: 16-26-27-36/37/39-45; S:16-26-27/28-36/37/39-46-64
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2734 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: (CH3)2CHNH(CH2)3NH2

DETAILS

Sigma Aldrich - 305545

Packaging
5 g in glass bottle