hexan-1-ol

• ChemBase ID: 104833
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCCCCCO
• Canonical SMILES: CCCCCCO
• InChI: InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
• InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexan-1-ol
• IUPAC Traditional name: hexanol
• Synonyms: 1-Hexanol; Hexyl alcohol; Hexyl alcohol; 1-Hexanol; n-Hexyl alcohol; Amylcarbinol; Caproyl alcohol; 1-Hydroxyhexane; 1-HEXANOL; HEXYL ALCOHOL; HEXYL ALCOHOL, CERTIFIED GRADE; hexan-1-ol; 1-己醇; 正己醇; 正己醇; 正六醇; 1-己醇

Database IDs

• CAS Number: 111-27-3
• EC Number: 203-852-3
• MDL Number: MFCD00002982
• Beilstein Number: 969167
• Merck Index: 144697
• PubChem SID: 24886507; 162093337; 24901159; 24867769; 24877574; 24895451; 24901158; 24870731
• PubChem CID: 8103
• CHEMBL: 14085
• Chemspider ID: 7812
• FEMA ID: 2567
• MeSH Name: 1-Hexanol
• Unique Ingredient Identifier: 6CP2QER8GS
• Wikipedia Title: 1-Hexanol
• Council of Europe Number: 53; 53c
• Flavis Number: 2.005

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6944593
• LogD (pH = 7.4): 1.6944593
• Log P: 1.6944593
• Molar Refractivity: 31.3369 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 5.9 g dm^-3 (at 20 oC) in water
• Melting Point: -51.6 °C (-60.9 °F); -51.6°C; -52 °C(lit.); -52°C; -53 - -52°C; -53.15 - -41.15°C (220 - 232 K)
• Boiling Point: 154.85 - 158.85°C (428 - 432 K); 156-157 °C(lit.); 157°C; 158 °C (316.4 °F); 158°C
• Flash Point: 138.2 °F; 59 °C; 60°C(140°F); 61°C
• Auto Ignition Point: 293 oC; 559 °F
• Density: 0.814; 0.814 g/mL at 25 °C(lit.); 0.82 at 20 °C (water = 1); 0.82 g/ml; 0.820 g/mL at 20 °C; 813.6 mg cm^-3
• Refractive Index: 1.4178 (at 20 oC); 1.4180; n20/D 1.418; n20/D 1.418(lit.)
• Vapor Pressure: 0.13 kPa (0.98 mm Hg) at 20 °C; 1 mmHg ( 25.6 °C); 100 Pa (at 25.6 oC)
• Vapor Density: 3.52 (air = 1); 4.5 (vs air)
• Partition Coefficient: 1.858
• Hydrophobicity(logP): 1.881
• Heat Capacity: 243.2 J K^-1 mol^-1
• Std enthalpy of combustion: -3.98437 MJ mol^-1
• Std enthalpy of formation: -377.5 kJ mol^-1
• Std molar entropy: 287.4 J K^-1 mol^-1
• Organoleptic: green; herbaceous; woody; sweet

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MQ4025000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 2282; UN2282
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 22; R:10-22; R:22; R22
• Safety Statements: 24/25; S:16-24/25-46; S:24/25; S2, S24/25
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• EU Index: 603-059-00-6
• GHS Pictograms: GHS exclamation mark; GHS02; GHS07
• GHS Signal Word: WARNING; Warning
• NFPA704:
  

  2

  1

  0
• GHS Hazard statements: 302; H226-H302; H302
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515); FDA 21 CFR (172.864)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥98%; ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); ≥99.9% (GC); 95%; 98%; 99%
• Grade: analytical standard; anhydrous; FG; Halal; Kosher; natural; NI; puriss.; purum; reagent grade; ReagentPlus®; SAJ special grade
• Packaging: ampule of 1000 mg
• Evaporation Residue: <0.0005%
• Impurities: <0.005% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)5OH

DETAILS

MP Biomedicals - 02157362

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

MP Biomedicals - 05207466

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W256714

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

Sigma Aldrich - W256706

Packaging
1 sample in glass bottle
20 kg in comp drum
2 kg in glass bottle
5 kg in steel drum

Sigma Aldrich - 73117

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 73117.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 52828

Packaging
5, 25 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 471402

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - H13303

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