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1-Octanol

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Name 1-Octanol EINECS 203-917-6
CAS No. 111-87-5 Density 0.824 g/cm3
Solubility insoluble in water Melting Point -15 °C(lit.)
Formula C8H18O Boiling Point 194.665 °C at 760 mmHg
Molecular Weight 130.28 Flash Point 81.111 °C
Transport Information Appearance colourless liquid
Safety 26-36/37-37/39 Risk Codes 36/38
Molecular Structure Molecular Structure of 111-87-5 (1-Octanol) Hazard Symbols IrritantXi
Synonyms

Caprylic alcohol;n-Octanol;n-Octyl alcohol;1-Hydroxyoctane;AI3-02169;Alcohol C-8;Alfol 8;C8 alcohol;CCRIS 9099;Caprylic alcohol;

 

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.

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