(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadecane

• ChemBase ID: 135472
• Molecular Formular: C16H34
• Molecular Mass: 242.32363741
• Monoisotopic Mass: 242.3197285
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
• 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+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1
• InChIKey: DCAYPVUWAIABOU-BZDICNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadecane
• IUPAC Traditional name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadecane
• Synonyms: Hexadecane-13C16; 十六烷-13C16

Database IDs

• MDL Number: MFCD09842668
• PubChem SID: 162229746
• PubChem CID: 71309277

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
• Boiling Point: 287 °C
• Flash Point: 135 °C; 275 °F
• Density: 0.827 g/mL at 25 °C
• Mass Shift: M+16

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 242.16 by atom % calculation
• Linear Formula: 13CH3(13CH2)1413CH3

DETAILS

Sigma Aldrich - 662305

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.