(2H26)dodecane

• ChemBase ID: 151017
• Molecular Formular: C12H26
• Molecular Mass: 170.33484
• Monoisotopic Mass: 170.20345083
• SMILES: CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC
• InChI: InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: SNRUBQQJIBEYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₂₆)dodecane
• IUPAC Traditional name: (^2H₂₆)dodecane
• Synonyms: Dodecane-d26; 十二烷-d26

Database IDs

• CAS Number: 16416-30-1
• MDL Number: MFCD00144868
• PubChem SID: 24872457; 162245176
• PubChem CID: 16213433

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7985497
• LogD (pH = 7.4): 5.7985497
• Log P: 5.7985497
• Molar Refractivity: 57.0142 cm^3
• Polarizability: 22.910648 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -9.6 °C(lit.)
• Boiling Point: 215-217 °C(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 0.864 g/mL at 25 °C
• Refractive Index: n20/D 1.422(lit.)
• Mass Shift: M+26

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 195.97 by atom % calculation
• Linear Formula: CD3(CD2)10CD3

DETAILS

Sigma Aldrich - 489131

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.