(1,2-13C2)hexadecane

• ChemBase ID: 150820
• Molecular Formular: C16H34
• Molecular Mass: 228.42646968
• Monoisotopic Mass: 228.27276076
• SMILES: CCCCCCCCCCCCCC[13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2]CCCCCCCCCCCCCC
• InChI: InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1+1,3+1
• InChIKey: DCAYPVUWAIABOU-ZKDXJZICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)hexadecane
• IUPAC Traditional name: (1,2-^1^3C₂)hexadecane
• Synonyms: Hexadecane-1,2-13C2; 十六烷-1,2-13C2

Database IDs

• CAS Number: 158563-27-0
• MDL Number: MFCD01075603
• PubChem SID: 24872133; 162244980
• PubChem CID: 16213304

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.5768247
• LogD (pH = 7.4): 7.5768247
• Log P: 7.5768247
• Molar Refractivity: 75.4182 cm^3
• Polarizability: 30.298597 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 18 °C(lit.)
• Boiling Point: 287 °C(lit.)
• Flash Point: 135 °C; 275 °F
• Density: 0.780 g/mL at 25 °C
• Refractive Index: n20/D 1.434(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 228.44 by atom % calculation
• Linear Formula: CH3(CH2)1313CH213CH3

DETAILS

Sigma Aldrich - 485799

Packaging
100 mg 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.