hexan-2-ol

• ChemBase ID: 74423
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: OC(CCCC)C
• Canonical SMILES: CCCCC(O)C
• InChI: InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
• InChIKey: QNVRIHYSUZMSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexan-2-ol
• IUPAC Traditional name: 2-hexanol
• Synonyms: (±)-2-Hexanol; Butyl methyl carbinol; 2-Hexanol; n-BUTYLMETHYLCARBINOL; (S)-(+)-2-Hexanol; (±)-2-Hexanol; 2-Hexanol; hexan-2-ol; 2-己醇; 丁基甲基甲醇; 2-己醇; (S)-(+)-2-己醇

Database IDs

• CAS Number: 626-93-7; 52019-78-0
• EC Number: 210-971-4
• MDL Number: MFCD00004585; MFCD00065955
• Beilstein Number: 1718996; 1718997
• PubChem SID: 162039342; 24847868; 24877591; 24902069
• PubChem CID: 12297
• CHEMBL: 45425
• Chemspider ID: 11794
• Wikipedia Title: 2-Hexanol
• Flavis Number: 2.163

CALCULATED PROPERTIES

• Acid pKa: 17.683067
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6664656
• LogD (pH = 7.4): 1.6664656
• Log P: 1.6664656
• Molar Refractivity: 31.1547 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 14 g/L in water; soluble in ethanol, diethyl ether
• Melting Point: -23°C
• Boiling Point: 136 °C(lit.); 137-138°C; 139°C; 140°C
• Flash Point: 114.8 °F; 45°C(113°F); 46 °C
• Density: 0.81 g/mL; 0.81 g/mL at 25 °C(lit.); 0.818
• Refractive Index: 1.4140; n20/D 1.414(lit.); n20/D 1.415
• Optical Rotation: +10.5 (neat)
• Hydrophobicity(logP): 1.661
• Std enthalpy of formation: -392.0 kJ·mol^-1 (liquid) ; -333.5 kJ·mol^-1 (gas)

Safety Information

• RTECS: MO8470000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2282; UN2282
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-36/37/38
• Safety Statements: 16-26; 23-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302; H226-H315-H319-H335
• GHS Precautionary statements: P261-P280F; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2282 3/PG 3

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum
• Linear Formula: CH3(CH2)3CH(OH)CH3

DETAILS

MP Biomedicals - 05202788

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128570

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W513601

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum