(1,2,3,4,5,6-13C6)cyclohexan-1-amine

• ChemBase ID: 136103
• Molecular Formular: C6H13N
• Molecular Mass: 105.13004903
• Monoisotopic Mass: 105.12492845
• SMILES: [13CH2]1[13CH2][13CH2][13CH]([13CH2][13CH2]1)N
• Canonical SMILES: N[13CH]1[13CH2][13CH2][13CH2][13CH2][13CH2]1
• InChI: InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: PAFZNILMFXTMIY-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)cyclohexan-1-amine
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)cyclohexan-1-amine
• Synonyms: Cyclohexyl-13C6-amine; 环己基-13C6-胺

Database IDs

• MDL Number: MFCD08702826
• PubChem SID: 162230374
• PubChem CID: 66995376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8541405
• LogD (pH = 7.4): -1.5693852
• Log P: 1.1738117
• Molar Refractivity: 30.933 cm^3
• Polarizability: 12.598926 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17 °C
• Boiling Point: 134 °C
• Flash Point: 27 °C; 80.6 °F
• Density: 0.8665 g/mL; 0.919 g/mL
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 1
• Risk Statements: 10-21/22-34-62
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314-H361f
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 105.08 by atom % calculation
• Linear Formula: 13C6H11NH2

DETAILS

Sigma Aldrich - 603694

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.