octan-2-ol

• ChemBase ID: 103433
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCCCCC(C)O
• Canonical SMILES: CCCCCCC(O)C
• InChI: InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
• InChIKey: SJWFXCIHNDVPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-2-ol
• IUPAC Traditional name: 2-octanol
• Synonyms: n-Hexyl methyl carbinol; METHYL-n-HEXYLCARBINOL; Ethyl-N-amylcarbinol; Ethylpentylcarbinol; 2-Octanol; sec-Caprylic alcohol; Hexyl methyl carbinol; (±)-2-Octanol; (-)-2-OCTANOL; Capryl alcohol; 2-OCTANOL; octan-2-ol; (+/-)-2-辛醇; 乙基-N-戊基甲醇; 乙基戊基甲醇; 仲辛醇; 辛醇; 2-辛醇; 己基甲基甲醇; (±)-2-辛醇

Database IDs

• CAS Number: 123-96-6; 4128-31-8; 5978-70-1
• EC Number: 204-667-0; 227-777-0
• MDL Number: MFCD00004591
• Beilstein Number: 1719325
• Merck Index: 146752
• PubChem SID: 162090683; 24897997; 24886738; 24854475; 24901180; 24886739
• PubChem CID: 20083
• FEMA ID: 2801
• Council of Europe Number: 71
• Flavis Number: 2.022

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

• Melting Point: -38°C; -39 °C (-38 °F); -39°C; 66 - 68°C
• Boiling Point: 174-181 °C(lit.); 178.5 °C (353 °F); 178.5°C; 179-180 °C; 179-180°C
• Flash Point: 159.8 °F; 71 °C; 71.1°C; 76°C(169°F)
• Density: 0.819; 0.819 at 20 °C (water = 1); 0.819 g/ml; 0.819 g/mL at 20 °C(lit.); 0.819 g/mL at 25 °C(lit.); 0.82 g/ml
• Refractive Index: 1.4260; n20/D 1.426; n20/D 1.426(lit.)
• Vapor Pressure: 2.42 x 10-1 mm Hg at 25 °C, 0.133 kPa (1 mm Hg) at 32.8 °C
• Vapor Density: 4.49 (air = 1)
• Hydrophobicity(logP): 2.719
• Organoleptic: oily; earthy

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RH0795000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36; 36/38; R:36/37/38
• Safety Statements: 23-26; 26-36; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H319-H227
• GHS Precautionary statements: P261-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99%; >99%; ≥96.0% (GC); ≥97%; ≥99.5% (GC); 95%; 95+%; 97%; 98%
• Grade: Halal; Kosher; NI; ReagentPlus®
• Linear Formula: CH3(CH2)5CH(OH)CH3

DETAILS

MP Biomedicals - 05208710

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151780

-9°C (neat) Resolving agent 1 ml = approx. 0.82 g
Purity: >99%

MP Biomedicals - 02195355

Purity: ~99%
1 ml = approx. 0.82 g

Sigma Aldrich - W280100

Packaging
1 kg in glass bottle
1 sample in glass bottle
8, 20 kg in poly drum

Sigma Aldrich - 74860

Packaging
1 L in glass bottle

Sigma Aldrich - 74858

Packaging
25, 100 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - O4504

Packaging
1, 4 L in glass bottle
100 mL in glass bottle