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111-87-5

Basic Information
CAS No.: 111-87-5
Name: 1-Octanol
Article Data: 747
Molecular Structure:
Molecular Structure of 111-87-5 (1-Octanol)
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: IrritantXi
Risk Codes: 36/38
Safety: 26-36/37-37/39
PSA: 20.23000
LogP: 2.33920
Synthetic route
123-39-7

N-Methylformamide

A

111-87-5

octanol

B

629-82-3

di-n-octyl ether

C

112-32-3

octyl formate

D

N-methylmethanimidamide hydroiodide

Conditions
ConditionsYield
With 1-Iodooctane at 146℃;A n/a
B n/a
C n/a
D 100%
123-39-7

N-Methylformamide

A

111-87-5

octanol

B

629-82-3

di-n-octyl ether

C

112-32-3

octyl formate

D

N-methylmethanimidamide hydrobromide

Conditions
ConditionsYield
With 1-bromo-octane at 146℃;A n/a
B n/a
C n/a
D 100%
52767-49-4

2-(octyloxy)-tetrahydrofuran

111-87-5

octanol

Conditions
ConditionsYield
With toluene-4-sulfonic acid In ethanol for 1h; Ambient temperature;100%
111-66-0

oct-1-ene

75067-06-0

thexylchloroborane * dimethylsulfide

A

111-87-5

octanol

B

4128-31-8

rac-octan-2-ol

C

594-60-5

2,3-dimethylbutan-2-ol

Conditions
ConditionsYield
With methanol; dihydrogen peroxide Product distribution; different solvents; other olefins;A 99.2%
B 0.8%
C 100%
14246-16-3

trimethyl(oct-1-yloxy)silane

111-87-5

octanol

Conditions
ConditionsYield
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%
124-13-0

Octanal

111-87-5

octanol

Conditions
ConditionsYield
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%
99478-15-6

1-Chloroethyl n-Octyl Crbonate

ammonium thiocyanate

A

111-87-5

octanol

B

109548-51-8

n-octyl 1-thiocyanoethylcarbonate

Conditions
ConditionsYield
In methanol for 27h; Ambient temperature;A 22%
B 100%
253588-34-0

2-methyl-4-(octyloxy)but-2-ene

111-87-5

octanol

Conditions
ConditionsYield
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%

tert-Butyl-octyloxy-diphenyl-silane

111-87-5

octanol

Conditions
ConditionsYield
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%
51323-70-7

tert-butyl octyl ether

111-87-5

octanol

Conditions
ConditionsYield
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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    Chemical Name 1-Octanol CAS No. 111-87-5 Molecular Formula C8H18O Molecular Weight 130.22800 PSA 20.23000 LogP 2.33920

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    Product Name: 1-Octanol CAS: 111-87-5 MF: C8H18O MW: 130.23 EINECS: 203-917-6 Mol File: 111-87-5.mol 1-Octanol Structure 1-Octanol Chemical Properties Melting point −15 °C(lit.) Boiling point 196 °C(lit.) den

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Specification

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)
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.