Octanol

• CAS: 111-87-5
• Catalog Number: ACM111875
• Category: Alcohols; Fatty Alcohols
• Molecular Weight: 130.20
• Molecular Formula: C8H18O
• Description: Octanol appears as a clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system.;Liquid;Liquid;Liquid;Liquid;COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.;COLOURLESS OILY LIQUID WITH CHARACTERISTIC ODOUR.;colourless liquid/sharp fatty-citrus odour
• Synonyms: Capryl alcohol
• IUPAC Name: octan-1-ol
• Canonical SMILES: CCCCCCCCO
• InChI: InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
• InChI Key: KBPLFHHGFOOTCA-UHFFFAOYSA-N
• Boiling Point: 196 °C (lit.)
• Melting Point: −15 °C (lit.)
• Flash Point: 178 °F (USCG, 1999);178 °F (81 °C) (Closed cup);81 °C c.c.;76 °C
• Density: 0.829 at 68 °F (USCG, 1999);d204 0.83;0.8262 g/cu cm at 25 °C;Relative density (water = 1): 0.83;Relative density (water = 1): 0.82;0.822-0.830
• Solubility: 0.00 M;0.54 mg/mL at 25 °C;In water, 540 mg/L at 25 °C;Miscible in ethanol, ether; soluble in carbon tetrachloride;Miscible with chloroform, mineral oil; immiscible with glycerol;SOL IN PROPYLENE GLYCOL.;0.54 mg/mL;Solubility in water, mg/l at 20 °C: 0.30 (very poor);Solubility in water, ml/100ml: 0.096 (none);soluble in most fixed oils, propylene glycol; insoluble in glycerin;1 ml in 5 ml 50% alcohol (in ethanol)
• Appearance: Liquid
• Storage: Room temperature
• Alcohol: Octanol
• Autoignition Temperature: 253 °C
• CNo.Chain: C8:0
• Color/Form: Colorless liquid
• Complexity: 43.8
• Covalently-Bonded Unit Count: 1
• EC Number: 203-917-6;249-405-6;266-920-1;271-642-9;606-925-1
• Exact Mass: 130.135765g/mol
• Formal Charge: 0
• Hazard Statements: H319
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heat of Vaporization: 70.98 kJ/mol at 25 °C
• Heavy Atom Count: 9
• ICSC Number: 1030;1170
• LogP: 3.0 (LogP);3.00;log Kow = 3.00;3.00;3.0;2.72
• Monoisotopic Mass: 130.135765g/mol
• NSC Number: 9823
• Odor: Fresh orange rose odor;Penetrating aromatic odor
• Other Experimental: PERCENT COMPOSITION IN AZEOTROPE: 87.0% 1-OCTANOL & 13% PHENOL; BP= 195.4 °C;PERCENT COMPOSITION IN AZEOTROPE: 10% 1-OCTANOL & 90.0% WATER; BP= 99.4 °C.;DIELECTRIC CONSTANT: 10.3 @ 20 °C;ISOTHERMAL COMPRESSIBILITY: 6.82 @ 1 ATM & 0 °C;Acid value: not more than 1;Conversion factors: 1 ppm = 5.32 mg/cu m; 1 mg/L = 187.8 ppm at 25 °C, 760 mm Hg;Henry's Law constant = 2.5032X10-5 atm-cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 1.44X10-11 cu cm/molec-sec at 25 °C
• Physical State: Liquid
• Refractive Index: n20D 1.4295;Index of refraction = 1.4205 at 20 °C/D;1.428-1.431
• RIDADR: NA 1993 / PGIII
• Rotatable Bond Count: 6
• RTECS Number: RH6550000
• Symbol: GHS07
• UNII: NV1779205D
• Vapor Density: 4.5 (AIR= 1);Relative vapor density (air = 1): 4.5;Relative vapor density (air = 1): 4.5
• Vapor Pressure: 0.08 mmHg;7.94X10-2 mm Hg at 25 °C (est);Vapor pressure, Pa at 20 °C: 8.7;Vapor pressure, Pa at 25 °C: 32
• Viscosity: 7.288 mPa.s at 25 °C
• XLogP3: 3

Synthetic Use

Downstream Synthesis Route 1

• 111-87-5

• 81-83-4
• 14246-16-3

Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 23, p. 2186 - 2192

Downstream Synthesis Route 2

• 111-87-5

• 764-89-6

Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 26, p. 8348 - 8351

Downstream Synthesis Route 3

• 111-87-5

• 87-91-2
• 18536-88-4
• 52322-14-2

Reference: [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 15, p. 2790 - 2795

Downstream Synthesis Route 4

• 111-87-5
• 19806-17-8

• 40586-30-9

Reference: [1]Kogyo Kagaku zasshi / Journal of the Society of Chemical Industry,1957,vol. 60,p. 1291,1292
Chem.Abstr.,1959,p. 14488

Downstream Synthesis Route 5

• 111-87-5
• 627-00-9

• 2323-82-2

Reference: [1]Chemische Berichte,1965,vol. 98,p. 2312 - 2316

* For details of the synthesis route, please refer to the original source to ensure accuracy.