2-octyldodecan-1-ol

• ChemBase ID: 149620
• Molecular Formular: C20H42O
• Molecular Mass: 298.54688
• Monoisotopic Mass: 298.32356596
• SMILES: CCCCCCCCCCC(CCCCCCCC)CO
• Canonical SMILES: CCCCCCCCCCC(CCCCCCCC)CO
• InChI: InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3
• InChIKey: LEACJMVNYZDSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-octyldodecan-1-ol
• IUPAC Traditional name: 2-octyldodecan-1-ol
• Synonyms: 2-Octyl-1-dodecanol; 2-Octyldodecan-1-ol; 2-辛基-1-十二烷醇

Database IDs

• CAS Number: 5333-42-6
• EC Number: 226-242-9
• MDL Number: MFCD01310428
• PubChem SID: 162243783; 24870186
• PubChem CID: 21414

CALCULATED PROPERTIES

• Acid pKa: 17.681559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.8388247
• LogD (pH = 7.4): 7.8388247
• Log P: 7.8388247
• Molar Refractivity: 95.6215 cm^3
• Polarizability: 38.248028 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -1-1 °C(lit.)
• Boiling Point: 234-238 °C/33 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.838 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.)

Safety Information

• RTECS: JR4240000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: CH3(CH2)9CH[(CH2)7CH3]CH2OH

DETAILS

Sigma Aldrich - 464481

Packaging
25, 100 mL in poly bottle