6-methylheptan-1-amine

• ChemBase ID: 295956
• Molecular Formular: C8H19N
• Molecular Mass: 129.24316
• Monoisotopic Mass: 129.15174961
• SMILES: CC(C)CCCCCN
• Canonical SMILES: NCCCCCC(C)C
• InChI: InChI=1S/C8H19N/c1-8(2)6-4-3-5-7-9/h8H,3-7,9H2,1-2H3
• InChIKey: LPULCTXGGDJCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptan-1-amine
• IUPAC Traditional name: 6-methylheptan-1-amine
• Synonyms: 1-Amino-6-methylheptane; Isooctylamine; 6-Methyl-1-heptylamine; 1-氨基-6-甲基庚烷 97%

Database IDs

• CAS Number: 1321-35-3
• EC Number: 215-318-7
• MDL Number: MFCD00272272
• PubChem SID: 180681487
• PubChem CID: 73985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.704823
• LogD (pH = 7.4): -0.28504643
• Log P: 2.3191652
• Molar Refractivity: 42.144 cm^3
• Polarizability: 17.036163 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%