(1-13C)oct-1-ene

• ChemBase ID: 136436
• Molecular Formular: C8H16
• Molecular Mass: 113.20529484
• Monoisotopic Mass: 113.12855535
• SMILES: CCCCCCC=[13CH2]
• Canonical SMILES: CCCCCCC=[13CH2]
• InChI: InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3/i1+1
• InChIKey: KWKAKUADMBZCLK-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)oct-1-ene
• IUPAC Traditional name: (1-^1^3C)oct-1-ene
• Synonyms: 1-Octene-1-13C

Database IDs

• MDL Number: MFCD00142678
• PubChem SID: 162230706
• PubChem CID: 71309809

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7162871
• LogD (pH = 7.4): 3.7162871
• Log P: 3.7162871
• Molar Refractivity: 38.6543 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -101 °C(lit.)
• Boiling Point: 122-123 °C(lit.)
• Flash Point: 21 °C; 69.8 °F
• Density: 0.721 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 11-38-51/53-65
• Safety Statements: 9-16-24-29-33-61-62
• GHS Pictograms: GHS02; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H411
• GHS Precautionary statements: P210-P273

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 113.20 by atom % calculation
• Linear Formula: CH3(CH2)5CH=13CH2

DETAILS

Sigma Aldrich - 730653

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.