hexan-3-ol

• ChemBase ID: 74424
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: OC(CCC)CC
• Canonical SMILES: CCCC(CC)O
• InChI: InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
• InChIKey: ZOCHHNOQQHDWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexan-3-ol
• IUPAC Traditional name: 3-hexanol
• Synonyms: Ethyl n-propyl carbinol; Hexan-3-ol; ethyl propyl carbinol; 3-Hexanol; hexan-3-ol; 3-Hexanol; ETHYLPROPYLCARBINOL; 乙基丙基甲醇; 3-己醇

Database IDs

• CAS Number: 623-37-0; 17015-11-1
• EC Number: 210-790-0
• MDL Number: MFCD00004582
• Beilstein Number: 1718964
• PubChem SID: 24895439; 162039343; 24901659
• PubChem CID: 12178
• CHEMBL: 46678
• Chemspider ID: 11678
• FEMA ID: 3351
• Unique Ingredient Identifier: I1ZTO95J84
• Wikipedia Title: 3-Hexanol
• Council of Europe Number: 4123
• Flavis Number: 2.089

CALCULATED PROPERTIES

• Acid pKa: 18.345882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7444193
• LogD (pH = 7.4): 1.7444193
• Log P: 1.7444193
• Molar Refractivity: 31.0777 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: 16 g/L in water; miscible with diethyl ether; very soluble in ethanol, acetone
• Apperance: colorless liquid
• Boiling Point: 134°C; 134-135 °C(lit.); 134-135°C; 134-136°C; 135 °C
• Flash Point: 113 °F; 42°C(108°F); 45 °C
• Density: 0.81; 0.819 g/cm^3; 0.819 g/ml; 0.819 g/mL at 25 °C(lit.)
• Refractive Index: 1.4150; n20/D 1.415(lit.)
• Hydrophobicity(logP): 1.661
• Heat Capacity: 286.2 J·mol^-1·K^-1 (liquid)
• Std enthalpy of formation: -392.4 kJ·mol^-1 (liquid)
• Organoleptic: alcohol; ethereal; medicinal

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 2282; UN2282
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; R:10
• Safety Statements: 24/25; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: ≥97%; 95%; 97%; 98%
• Grade: NI
• Linear Formula: CH3CH2CH2CH(OH)CH2CH3

DETAILS

MP Biomedicals - 05213851

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H12404

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - W335118

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