(propan-2-yl)({3-[(propan-2-yl)amino]propyl})amine

• ChemBase ID: 59394
• Molecular Formular: C9H22N2
• Molecular Mass: 158.28438
• Monoisotopic Mass: 158.17829871
• SMILES: CC(NCCCNC(C)C)C
• Canonical SMILES: CC(NCCCNC(C)C)C
• InChI: InChI=1S/C9H22N2/c1-8(2)10-6-5-7-11-9(3)4/h8-11H,5-7H2,1-4H3
• InChIKey: OAVPQXXPJZPXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)({3-[(propan-2-yl)amino]propyl})amine
• IUPAC Traditional name: isopropyl[3-(isopropylamino)propyl]amine
• Synonyms: N,N′-Diisopropyl-1,3-propanediamine; N,N'-Diisopropylpropane-1,3-diamine; N,N′-二异丙基-1,3-丙二胺

Database IDs

• CAS Number: 63737-71-3
• MDL Number: MFCD00026357
• PubChem SID: 24859906; 162064157
• PubChem CID: 144018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.107297
• LogD (pH = 7.4): -3.3257024
• Log P: 1.0494438
• Molar Refractivity: 50.618 cm^3
• Polarizability: 20.399456 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77 °C/15 mmHg(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 0.805 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 2735 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: (CH3)2CHNH(CH2)3NHCH(CH3)2

DETAILS

Sigma Aldrich - 332542

Packaging
5 g in glass bottle