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sec-Octanol (9CI)

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Name

sec-Octanol (9CI)

EINECS N/A
CAS No. 25339-16-6 Density 0.821 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C8H18O Boiling Point 177.9 °C at 760 mmHg
Molecular Weight 130.2279 Flash Point 71.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 25339-16-6 (sec-Octanol (9CI)) Hazard Symbols N/A
Synonyms

sec-Octylalcohol (6CI,7CI,8CI);Secondary octyl alcohol;

 

sec-Octanol (9CI) Specification

The sec-Octanol (9CI) is an organic compound with the formula C8H18O. The IUPAC name of this chemical is octan-2-ol. With the CAS registry number 25339-16-6, it is also named as Methyl heptanol.

Physical properties about sec-Octanol (9CI) 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: 71.1 °C; (19)Enthalpy of Vaporization: 48.22 kJ/mol; (20)Boiling Point: 177.9 °C at 760 mmHg; (21)Vapour Pressure: 0.306 mmHg at 25°C.

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

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 66mg/kg (66mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962.
mouse LD50 oral 12400mg/kg (12400mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 95, 1982.

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