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| CAS No.: | 111-87-5 |
|---|---|
| Name: | 1-Octanol |
| Molecular Structure: | |
|
|
|
| Formula: | C8H18O |
| Molecular Weight: | 130.23 |
| Synonyms: | Caprylic alcohol;n-Octanol;n-Octyl alcohol;1-Hydroxyoctane;AI3-02169;Alcohol C-8;Alfol 8;C8 alcohol;CCRIS 9099;Caprylic alcohol; |
| EINECS: | 203-917-6 |
| Density: | 0.824 g/cm3 |
| Melting Point: | -15 °C(lit.) |
| Boiling Point: | 194.665 °C at 760 mmHg |
| Flash Point: | 81.111 °C |
| Solubility: | insoluble in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/38 |
| Safety: | 26-36/37-37/39 |
| PSA: | 20.23000 |
| LogP: | 2.33920 |
| Conditions | Yield |
|---|---|
| With 1-Iodooctane at 146℃; | A n/a B n/a C n/a D 100% |
| Conditions | Yield |
|---|---|
| With 1-bromo-octane at 146℃; | A n/a B n/a C n/a D 100% |
2-(octyloxy)-tetrahydrofuran
octanol
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In ethanol for 1h; Ambient temperature; | 100% |
oct-1-ene
thexylchloroborane * dimethylsulfide
A
octanol
B
rac-octan-2-ol
C
2,3-dimethylbutan-2-ol
| Conditions | Yield |
|---|---|
| With methanol; dihydrogen peroxide Product distribution; different solvents; other olefins; | A 99.2% B 0.8% C 100% |
trimethyl(oct-1-yloxy)silane
octanol
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide In dichloromethane at -10℃; deprotection; | 100% |
| With water; 1,1,1,3,3,3-hexamethyl-disilazane In dichloromethane at 20℃; for 0.483333h; | 100% |
| With polymer-supported ammonium fluoride: D296 In methanol at 20℃; for 2h; | 98% |
| Conditions | Yield |
|---|---|
| With hydrogen; Et4N In 1,2-dimethoxyethane at 100℃; under 38000 Torr; for 13h; | 100% |
| With zirconium(IV) tetraisopropoxide 2-propanol; 4 Angstroem MS; 1,1'-bi-2-naphthol In isopropyl alcohol; toluene at 20℃; for 18h; | 100% |
| With zirconium(IV) tetraisopropoxide 2-propanol; 1,1'-bi-2-naphthol In toluene at 20℃; for 1h; | 100% |
1-Chloroethyl n-Octyl Crbonate
A
octanol
B
n-octyl 1-thiocyanoethylcarbonate
| Conditions | Yield |
|---|---|
| In methanol for 27h; Ambient temperature; | A 22% B 100% |
2-methyl-4-(octyloxy)but-2-ene
octanol
| Conditions | Yield |
|---|---|
| With titanium tetrachloride; tetra-(n-butyl)ammonium iodide In dichloromethane at 0℃; for 2h; deprenylation; | 100% |
| With 1.3-propanedithiol; cerium(III) chloride; sodium iodide In nitromethane for 10h; Heating; | 17% |
octanol
| Conditions | Yield |
|---|---|
| With water at 100℃; for 24h; Kinetics; Reagent/catalyst; Inert atmosphere; | 100% |
| With acetyl chloride In methanol at 20℃; for 2h; | 97% |
| With zinc trifluoromethanesulfonate In methanol at 0 - 20℃; for 2h; chemoselective reaction; | 88% |
tert-butyl octyl ether
octanol
| Conditions | Yield |
|---|---|
| With sodium iodide; cerium(III) chloride In acetonitrile at 70℃; for 3.5h; Kinetics; Further Variations:; Temperatures; effect of water; | 100% |
| With cerium(III) chloride; sodium iodide In acetonitrile at 70℃; for 8h; | 94% |
| With magnesium(II) perchlorate In dichloromethane at 40℃; for 5h; | |
| With erbium(III) triflate In methanol at 100℃; for 0.75h; Microwave irradiation; |
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The 1-Octanol,with the CAS registry number 111-87-5, it is also named as Caprylic alcohol. The product's categories are 1-alkanols; monofunctional & alpha,omega-bifunctional alkanes; monofunctional alkanes. It is colourless liquid with a penetrating odour that it should be avoided contact with strong oxidants, acids and acyl chlorine, so it must sealed in the container which is placed in the cool and dry aera. 1-Octanol can react with acid by esterification in the catalyst. Additionally, it can be oxidized to produce the corresponding aldehyde or acid.
The other characteristics of 1-Octanol can be summarized as:
(1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.876; (4)ACD/LogD (pH 7.4): 2.876; (5)ACD/BCF (pH 5.5): 90.391; (6)ACD/BCF (pH 7.4): 90.391; (7)ACD/KOC (pH 5.5): 874.594; (8)ACD/KOC (pH 7.4): 874.594; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.428; (13)Molar Refractivity: 40.647 cm3; (14)Molar Volume: 158.095 cm3; (15)Polarizability: 16.114×10-24 cm3; (16)Surface Tension: 29.091 dyne/cm; (17)Enthalpy of Vaporization: 50.137 kJ/mol; (18)Vapour Pressure: 0.114 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Exact Mass: 130.135765; (21)MonoIsotopic Mass: 130.135765; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 9.
Preparation of 1-Octanol:
It is obtained industrially by oxidation of the alkylaluminium products. The following is the chemical equation:
Al(C2H5)3 + 9 C2H4 → Al(C8H17)3
Al(C8H17)3 + 3 O + 3 H2O → 3 HOC8H17 + Al(OH)3
The process generates of alcohols that are separated by distillation.
Uses of of 1-Octanol:
The primary use of this chemical is in the manufacture of various esters. It is also used as a defoaming or wetting agent and a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. Besides, in experimental medical applications, using octanol to control Essential Tremor and other types of involuntary neurological tremors.
Safety information of 1-Octanol:
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:CCCCCCCCO
2. InChI:InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
3. InChIKey:KBPLFHHGFOOTCA-UHFFFAOYAH
The following are the toxicity data of 1-Octanol:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| frog | LDLo | parenteral | 1240mg/kg (1240mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 50, Pg. 296, 1935. |
| guinea pig | LD50 | skin | > 1gm/kg (1000mg/kg) | Food and Cosmetics Toxicology. Vol. 11, Pg. 95, 1973. | |
| mammal (species unspecified) | LD50 | unreported | 4gm/kg (4000mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986. | |
| mouse | LD50 | intravenous | 69mg/kg (69mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962. | |
| mouse | LD50 | oral | 1790mg/kg (1790mg/kg) | Hygiene and Sanitation Vol. 31(1-3), Pg. 310, 1966. | |
| rat | LCLo | inhalation | 5600mg/m3/4H (5600mg/m3) | LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA BLOOD: HEMORRHAGE | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1088-0762, |
| rat | LD50 | oral | > 3200mg/kg (3200mg/kg) | Food and Cosmetics Toxicology. Vol. 11, Pg. 95, 1973. |
