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3-Octanol

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Name

3-Octanol

EINECS 209-667-4
CAS No. 589-98-0 Density 0.822 g/cm3
Solubility Melting Point -45 °C
Formula C8H18O Boiling Point 168.999 °C at 760 mmHg
Molecular Weight 130.28 Flash Point 65.556 °C
Transport Information Appearance Clear colorless liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 589-98-0 (3-Octanol) Hazard Symbols IrritantXi
Synonyms

1-Ethyl-1-hexanol;DL-3-Octanol;Ethylamylcarbinol;Octan-3-ol;n-Octan-3-ol;

 

3-Octanol Specification

The 3-Octanol is an organic compound with the formula C8H18O. The IUPAC name of this chemical is octan-3-ol. With the CAS registry number 589-98-0, it is also named as n-Octan-3-ol. The product's category is Alcohol Flavor. Besides, it is a clear colorless liquid, which should be stored in a closed cool and dry place. It is commonly used as flavor in the mushrooms, cheese, mint and herbs.

Physical properties about 3-Octanol are: (1)ACD/LogP: 2.82; (2)ACD/LogD (pH 5.5): 2.82; (3)ACD/LogD (pH 7.4): 2.82; (4)ACD/BCF (pH 5.5): 81.41; (5)ACD/BCF (pH 7.4): 81.41; (6)ACD/KOC (pH 5.5): 811.45; (7)ACD/KOC (pH 7.4): 811.45; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.426; (13)Molar Refractivity: 40.6 cm3; (14)Molar Volume: 158.4 cm3; (15)Polarizability: 16.09×10-24cm3; (16)Surface Tension: 28 dyne/cm; (17)Density: 0.821 g/cm3; (18)Flash Point: 65.6 °C; (19)Enthalpy of Vaporization: 47.21 kJ/mol; (20)Boiling Point: 169 °C at 760 mmHg; (21)Vapour Pressure: 0.512 mmHg at 25°C.

Preparation: this chemical can be prepared by octan-3-one. This reaction will need reagent LiAlH4, N-ethylaniline, (1R,2S)-N-methylephedrine and solvent diethyl ether. The reaction time is 4 hours with reaction temperature of -78 °C. The yield is about 60%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(CC)CCCCC
(2)InChI: InChI=1/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
(3)InChIKey: NMRPBPVERJPACX-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
(5)Std. InChIKey: NMRPBPVERJPACX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.

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