4-(aminomethyl)-4-propyloctan-1-amine

• ChemBase ID: 138259
• Molecular Formular: C12H28N2
• Molecular Mass: 200.36412
• Monoisotopic Mass: 200.22524891
• SMILES: CCCCC(CCC)(CCCN)CN
• Canonical SMILES: CCCCC(CCCN)(CCC)CN
• InChI: InChI=1S/C12H28N2/c1-3-5-8-12(11-14,7-4-2)9-6-10-13/h3-11,13-14H2,1-2H3
• InChIKey: BXMWEEXOPKKGSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-4-propyloctan-1-amine
• IUPAC Traditional name: 4-(aminomethyl)-4-propyloctan-1-amine
• Synonyms: 2-Butyl-2-ethyl-1,5-pentanediamine

Database IDs

• CAS Number: 137605-95-9
• EC Number: 412-700-7
• MDL Number: MFCD00210005
• Beilstein Number: 9261436
• PubChem SID: 162232516
• PubChem CID: 71310126

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.473765
• LogD (pH = 7.4): -2.431925
• Log P: 2.5652654
• Molar Refractivity: 63.8543 cm^3
• Polarizability: 25.940214 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 9

PROPERTIES

Physical Property

• Boiling Point: 269 °C/750 mmHg(lit.)
• Flash Point: 121 °C; 249.8 °F
• Density: 0.876 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 21/22-34-43-48/22-52/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H317-H373-H412
• GHS Precautionary statements: P273-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: 98%
• Linear Formula: H2N(CH2)3C[(CH2)3CH3](C2H5)CH2NH2