(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane

• ChemBase ID: 135373
• Molecular Formular: C12H26
• Molecular Mass: 182.24669806
• Monoisotopic Mass: 182.24370889
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
• InChI: InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
• InChIKey: SNRUBQQJIBEYMU-WCGVKTIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6,7,8,9,10,11,12-^1^3C₁₂)dodecane
• IUPAC Traditional name: (1,2,3,4,5,6,7,8,9,10,11,12-^1^3C₁₂)dodecane
• Synonyms: Dodecane-13C12; 十二烷-13C12

Database IDs

• CAS Number: 287399-43-3
• MDL Number: MFCD01075609
• PubChem SID: 162229647
• PubChem CID: 71309250

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: 0.802 g/mL at 25 °C
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 65
• Safety Statements: 62
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H304
• GHS Precautionary statements: P301 + P310-P331

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 182.14 by atom % calculation
• Linear Formula: 13CH3(13CH2)1013CH3

DETAILS

Sigma Aldrich - 606650

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.