CAS No.111-87-5,1-Octanol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	111-87-5
Name:	1-Octanol
Article Data:	747

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

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

Conditions	Yield
With 1-Iodooctane at 146℃;	A n/a B n/a C n/a D 100%

...Expand

: 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

Conditions	Yield
With 1-bromo-octane at 146℃;	A n/a B n/a C n/a D 100%

...Expand

: 52767-49-4
2-(octyloxy)-tetrahydrofuran

: 111-87-5
octanol

Conditions

Conditions	Yield
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

Conditions	Yield
With methanol; dihydrogen peroxide Product distribution; different solvents; other olefins;	A 99.2% B 0.8% C 100%

...Expand

: 14246-16-3
trimethyl(oct-1-yloxy)silane

: 111-87-5
octanol

Conditions

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%

: 124-13-0
Octanal

: 111-87-5
octanol

Conditions

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%

: 99478-15-6
1-Chloroethyl n-Octyl Crbonate

: ammonium thiocyanate

A: 111-87-5
octanol

B: 109548-51-8
n-octyl 1-thiocyanoethylcarbonate

Conditions

Conditions	Yield
In methanol for 27h; Ambient temperature;	A 22% B 100%

...Expand

: 253588-34-0
2-methyl-4-(octyloxy)but-2-ene

: 111-87-5
octanol

Conditions

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%

: tert-Butyl-octyloxy-diphenyl-silane

: 111-87-5
octanol

Conditions

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%

: 51323-70-7
tert-butyl octyl ether

: 111-87-5
octanol

Conditions

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;

Raw Materials

1117-55-1

71-36-3

105639-27-8

996-97-4

111-86-4

14919-01-8

629-27-6

67-64-1

Downstream Products

5851-49-0

4931-70-8

576-26-1

2561-21-9

589-63-9

833-81-8

112-32-3

17961-12-5

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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)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.