(2S)-octan-2-ol

• ChemBase ID: 74421
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: O[C@H](CCCCCC)C
• Canonical SMILES: CCCCCC[C@@H](O)C
• InChI: InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1
• InChIKey: SJWFXCIHNDVPSH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-octan-2-ol
• IUPAC Traditional name: (S)-2-octanol
• Synonyms: (R)-2-Octanol; (S)-(+)-2-Octanol; (S)-(+)-2-辛醇

Database IDs

• CAS Number: 5978-70-1; 6169-06-8
• EC Number: 228-213-6
• MDL Number: MFCD00064283; MFCD00064284
• Beilstein Number: 1719323
• Merck Index: 146752
• PubChem SID: 24848871; 162039340
• PubChem CID: 2723888

CALCULATED PROPERTIES

• Acid pKa: 17.683062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.555603
• LogD (pH = 7.4): 2.555603
• Log P: 2.555603
• Molar Refractivity: 40.3567 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175 °C(lit.); 179-180°C
• Flash Point: 168.8 °F; 76 °C; 76°C(169°F)
• Density: 0.819; 0.820 g/mL at 20 °C; 0.822 g/mL at 25 °C(lit.)
• Refractive Index: 1.4260; n20/D 1.426; n20/D 1.426(lit.)
• Optical Rotation: [α]20/D +10.0±0.5°, neat; [α]20/D +9.5°, neat; +10 (c=1 in ethanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 23-26; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 99%
• Grade: Flukabrand™ ChiraSelect reagent; for chiral derivatization
• Optical Purity: ee: ≥99% (GLC); ee: 98% (GLC); enantiomeric ratio: ≥99.5:0.5 (GC)
• Impurities: ≤0.5% water
• Linear Formula: CH3(CH2)5CH(OH)CH3

DETAILS

Sigma Aldrich - 147982

Packaging
5, 10 g in glass bottle

Sigma Aldrich - 423386

Legal Information
Flukabrand is a trademark of Sigma-Aldrich GmbH