4-bromo(1,2,3,4-13C4)but-1-ene

• ChemBase ID: 135953
• Molecular Formular: C4H7Br
• Molecular Mass: 138.97299935
• Monoisotopic Mass: 137.98653158
• SMILES: [13CH2]=[13CH][13CH2][13CH2]Br
• Canonical SMILES: Br[13CH2][13CH2][13CH]=[13CH2]
• InChI: InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2/i1+1,2+1,3+1,4+1
• InChIKey: DMAYBPBPEUFIHJ-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo(1,2,3,4-^1^3C₄)but-1-ene
• IUPAC Traditional name: 4-bromo(1,2,3,4-^1^3C₄)but-1-ene
• Synonyms: 4-Bromo-1-butene-13C4; 4-溴-1-丁烯-13C4

Database IDs

• MDL Number: MFCD08702841
• PubChem SID: 162230224
• PubChem CID: 71309508

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0414212
• LogD (pH = 7.4): 2.0414212
• Log P: 2.0414212
• Molar Refractivity: 28.2135 cm^3
• Polarizability: 10.592228 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100 °C(lit.)
• Density: 1.369 g/mL at 25 °C
• Mass Shift: M+4

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 138.93 by atom % calculation
• Linear Formula: Br13CH213CH213CH=13CH2

DETAILS

Sigma Aldrich - 604526

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.