3-(aminomethyl)pentane

• ChemBase ID: 81665
• Molecular Formular: C6H15N
• Molecular Mass: 101.19
• Monoisotopic Mass: 101.12044949
• SMILES: NCC(CC)CC
• Canonical SMILES: CCC(CN)CC
• InChI: InChI=1S/C6H15N/c1-3-6(4-2)5-7/h6H,3-5,7H2,1-2H3
• InChIKey: MGWAGIQQTULHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)pentane
• IUPAC Traditional name: 2-ethylbutylamine
• Synonyms: (2-ethylbutyl)amine; 3-(Aminomethyl)pentane; 1-Amino-2-ethylbutane; 2-Ethylbutylamine; 3-(aminomethyl)pentane; 2-Ethyl-1-butylamine; 2-乙基-1-丁胺

Database IDs

• CAS Number: 617-79-8
• EC Number: 210-530-6
• MDL Number: MFCD00040755
• PubChem SID: 162068784
• PubChem CID: 12049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5163201
• LogD (pH = 7.4): -1.1057754
• Log P: 1.5079817
• Molar Refractivity: 32.865 cm^3
• Polarizability: 13.342089 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C; 125°C
• Flash Point: 14°C; 14°C(57°F)
• Density: 0.776; 0.778
• Hydrophobicity(logP): 1.851

Safety Information

• Storage Warning: Air Sensitive; Highly Flammable/Toxic/Corrosive/Harmful/Air Sensitive/Store under Argon
• RTECS: EO4900000
• European Hazard Symbols: Corrosive (C); Flammable (F); X
• UN Number: UN3286
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-20/21/22-34
• Safety Statements: 16-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Hazard statements: H225-H331-H302-H312-H314-H318
• GHS Precautionary statements: P210-P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 95%; 97%