[(1,1-2H2)ethyl](3-{[(1,1-2H2)ethyl]amino}propyl)amine

• ChemBase ID: 136493
• Molecular Formular: C7H18N2
• Molecular Mass: 130.23122
• Monoisotopic Mass: 130.14699859
• SMILES: C(C)NCCCNCC
• Canonical SMILES: CCNCCCNCC
• InChI: InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3
• InChIKey: BEPGHZIEOVULBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,1-^2H₂)ethyl](3-{[(1,1-^2H₂)ethyl]amino}propyl)amine
• IUPAC Traditional name: (1,1-^2H₂)ethyl({3-[(1,1-^2H₂)ethylamino]propyl})amine
• Synonyms: 1,3-Bis(ethyl-d2-amino)propane; N,N-Diethyl-1,1,1′,1′-d4,-1,3-propanediamine

Database IDs

• CAS Number: 1313734-72-3
• MDL Number: MFCD19687020
• PubChem SID: 162230763
• PubChem CID: 71309857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.8919563
• LogD (pH = 7.4): -4.046788
• Log P: 0.21629377
• Molar Refractivity: 41.7804 cm^3
• Polarizability: 16.705751 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 116.6 °F; 47 °C
• Density: 0.844 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 10-34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 134.18 by atom % calculation
• Linear Formula: CH3CD2NH(CH2)3NHCD2CH3

DETAILS

Sigma Aldrich - 736449

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.