1-bromo(2H33)hexadecane

• ChemBase ID: 139711
• Molecular Formular: C16H33Br
• Molecular Mass: 305.33722
• Monoisotopic Mass: 304.17656306
• SMILES: CCCCCCCCCCCCCCCCBr
• Canonical SMILES: CCCCCCCCCCCCCCCCBr
• InChI: InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
• InChIKey: HNTGIJLWHDPAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo(^2H₃₃)hexadecane
• IUPAC Traditional name: 1-bromo(^2H₃₃)hexadecane
• Synonyms: Cetyl bromide-d33; Hexadecyl bromide-d33; 1-Bromohexadecane-d33; 十六烷基溴-d33; 鲸蜡基溴-d33; 1-溴十六烷-d33

Database IDs

• MDL Number: MFCD00142596
• PubChem SID: 162233959
• PubChem CID: 71310293

CALCULATED PROPERTIES

• Log P: 7.680233
• Molar Refractivity: 83.3814 cm^3
• Polarizability: 32.743065 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.680233
• LogD (pH = 7.4): 7.680233

PROPERTIES

Physical Property

• Melting Point: 16-18 °C(lit.)
• Boiling Point: 190 °C/11 mmHg(lit.)
• Density: 1.105 g/mL at 25 °C
• Mass Shift: M+33

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 337.88 by atom % calculation
• Linear Formula: CD3(CD2)14CD2Br

DETAILS

Sigma Aldrich - 614467

Packaging
1 g in ampule
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.