dodecan-2-ol

• ChemBase ID: 109592
• Molecular Formular: C12H26O
• Molecular Mass: 186.33424
• Monoisotopic Mass: 186.19836545
• SMILES: CCCCCCCCCCC(C)O
• Canonical SMILES: CCCCCCCCCCC(O)C
• InChI: InChI=1S/C12H26O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3
• InChIKey: XSWSEQPWKOWORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecan-2-ol
• IUPAC Traditional name: 2-dodecanol
• Synonyms: Decyl methyl carbinol; 2-Dodecanol; 2-DODECANOL; 2-十二醇; 2-十二烷醇

Database IDs

• CAS Number: 10203-28-8
• EC Number: 233-500-4
• MDL Number: MFCD00004551
• Beilstein Number: 1720036
• PubChem SID: 24893657; 162095349
• PubChem CID: 25045

CALCULATED PROPERTIES

• Polarizability: 23.4756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 17.683062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3338776
• LogD (pH = 7.4): 4.3338776
• Log P: 4.3338776
• Molar Refractivity: 58.7607 cm^3

PROPERTIES

Physical Property

• Boiling Point: 249-250 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.829 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.44(lit.); n20/D 1.440

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95% (GC); 99%
• Grade: technical
• Linear Formula: CH3(CH2)9CH(OH)CH3

DETAILS

MP Biomedicals - 05211706

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D221503

Packaging
5 g in glass bottle