(1-13C)dodecan-1-ol

• ChemBase ID: 139313
• Molecular Formular: C12H26O
• Molecular Mass: 187.32689484
• Monoisotopic Mass: 187.20172029
• SMILES: CCCCCCCCCCC[13CH2]O
• Canonical SMILES: CCCCCCCCCCC[13CH2]O
• InChI: InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3/i12+1
• InChIKey: LQZZUXJYWNFBMV-HNHCFKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)dodecan-1-ol
• IUPAC Traditional name: (1-^1^3C)dodecan-1-ol
• Synonyms: Dodecyl alcohol-1-13C; 1-Dodecanol-1-13C; 正十二烷醇-1-13C; 1-十二烷醇-1-13C

Database IDs

• CAS Number: 88170-32-5
• MDL Number: MFCD01075481
• PubChem SID: 24881117; 162233561
• PubChem CID: 12215322

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3618712
• LogD (pH = 7.4): 4.3618712
• Log P: 4.3618712
• Molar Refractivity: 58.9429 cm^3
• Polarizability: 23.4756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22-26 °C(lit.)
• Boiling Point: 260-262 °C(lit.)
• Flash Point: 121 °C; 249.8 °F
• Density: 0.837 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 38-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 187.33 by atom % calculation
• Linear Formula: CH3(CH2)1013CH2OH

DETAILS

Sigma Aldrich - 586390

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.