(2-13C)prop-1-en-2-ylbenzene

• ChemBase ID: 135064
• Molecular Formular: C9H10
• Molecular Mass: 119.16835484
• Monoisotopic Mass: 119.08160516
• SMILES: C[13C](=C)c1ccccc1
• Canonical SMILES: C[13C](=C)c1ccccc1
• InChI: InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3/i8+1
• InChIKey: XYLMUPLGERFSHI-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)prop-1-en-2-ylbenzene
• IUPAC Traditional name: (2-^1^3C)prop-1-en-2-ylbenzene
• Synonyms: α-Methylstyrene-2-13C; α-甲基苯乙烯-2-13C

Database IDs

• MDL Number: MFCD01075605
• PubChem SID: 162229339
• PubChem CID: 71309056

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0093424
• LogD (pH = 7.4): 3.0093424
• Log P: 3.0093424
• Molar Refractivity: 40.0263 cm^3
• Polarizability: 15.79431 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-169 °C(lit.)
• Density: 0.917 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 119.17 by atom % calculation
• Linear Formula: C6H513C(CH3)=CH2

DETAILS

Sigma Aldrich - 606634

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.