1-butoxy(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 135160
• Molecular Formular: C10H14O
• Molecular Mass: 156.17348903
• Monoisotopic Mass: 156.1245941
• SMILES: CCCCO[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: CCCCO[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/i4+1,5+1,6+1,7+1,8+1,10+1
• InChIKey: YFNONBGXNFCTMM-YMHOBSDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-butoxy(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Butyl phenyl-13C6 ether; 丁基苯基醚-13C6

Database IDs

• MDL Number: MFCD04118203
• PubChem SID: 162229435
• PubChem CID: 66995385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1394737
• LogD (pH = 7.4): 3.1394737
• Log P: 3.1394737
• Molar Refractivity: 46.3948 cm^3
• Polarizability: 18.397911 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19 °C(lit.)
• Boiling Point: 210.3 °C(lit.)
• Density: 0.972 g/mL at 25 °C
• Mass Shift: M+6

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 156.13 by atom % calculation
• Linear Formula: 13C6H5O(CH2)3CH3

DETAILS

Sigma Aldrich - 606529

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.