2,2-dimethylpropane-1,3-diamine

• ChemBase ID: 89395
• Molecular Formular: C5H14N2
• Molecular Mass: 102.17806
• Monoisotopic Mass: 102.11569846
• SMILES: NCC(C)(C)CN
• Canonical SMILES: NCC(CN)(C)C
• InChI: InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3
• InChIKey: DDHUNHGZUHZNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropane-1,3-diamine
• IUPAC Traditional name: 2,2-dimethylpropane-1,3-diamine
• Synonyms: 2,2-Dimethyl-1,3-propanediamine; 2,2-Dimethyl-1,3-propanediamine; 2,2-Dimethylpropane-1,3-diamine; 2,2-二甲基-1,3-丙二胺

Database IDs

• CAS Number: 7328-91-8
• EC Number: 230-819-0
• MDL Number: MFCD00009801
• PubChem SID: 24853600; 162076275
• PubChem CID: 81770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.0960083
• LogD (pH = 7.4): -4.0476494
• Log P: -0.3908078
• Molar Refractivity: 31.4933 cm^3
• Polarizability: 13.012255 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31 °C(lit.); 29-31°C
• Boiling Point: 152-154 °C(lit.); 152-154°C
• Flash Point: 116.6 °F; 47 °C
• Density: 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4566(lit.)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2921
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 16-26-27-36/37/39-45
• 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 2921 8/PG 2

Pharmacology Properties

• Gene Information: rat ... Grin2a(24409)

Product Information

• Purity: 95+%; 99%
• Linear Formula: H2NCH2C(CH3)2CH2NH2

DETAILS

Sigma Aldrich - 226920

Packaging
50, 250 g in glass bottle