(2H33)hexadecan-1-ol

• ChemBase ID: 139714
• Molecular Formular: C16H34O
• Molecular Mass: 242.44056
• Monoisotopic Mass: 242.26096571
• SMILES: CCCCCCCCCCCCCCCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
• InChIKey: BXWNKGSJHAJOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃₃)hexadecan-1-ol
• IUPAC Traditional name: (^2H₃₃)hexadecan-1-ol
• Synonyms: Cetyl-d33 alcohol; Hexadecyl-d33 alcohol; 1-Hexadecan-d33-ol; 十六醇-d33; 鲸蜡醇-d33; 1-十六烷醇-d33

Database IDs

• CAS Number: 284474-73-3
• MDL Number: MFCD00673647
• PubChem SID: 162233962
• PubChem CID: 71310294

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.140146
• LogD (pH = 7.4): 6.140146
• Log P: 6.140146
• Molar Refractivity: 77.3469 cm^3
• Polarizability: 30.861359 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-56 °C(lit.)
• Boiling Point: 179-181 °C/10 mmHg(lit.)
• Density: 0.818 g/mL at 25 °C
• Mass Shift: M+33

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 274.98 by atom % calculation
• Linear Formula: CD3(CD2)14CD2OH

DETAILS

Sigma Aldrich - 613681

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.