(1-2H1)hexadecane

• ChemBase ID: 137657
• Molecular Formular: C16H34
• Molecular Mass: 226.44116
• Monoisotopic Mass: 226.26605109
• SMILES: CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
• InChIKey: DCAYPVUWAIABOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^2H₁)hexadecane
• IUPAC Traditional name: (1-^2H₁)hexadecane
• Synonyms: Hexadecane-1-d; 十六烷-1-d1

Database IDs

• CAS Number: 211101-04-1
• MDL Number: MFCD01075476
• PubChem SID: 162231919; 24872495
• PubChem CID: 12302794

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: 0.776 g/mL at 25 °C
• Refractive Index: n20/D 1.434(lit.)
• Mass Shift: M+1

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

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 227.46 by atom % calculation
• Linear Formula: CH3(CH2)14CH2D

DETAILS

Sigma Aldrich - 489581

Packaging
1 g in glass bottle
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.