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Bicyclo[3.2.1]octan-2-one

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Name

Bicyclo[3.2.1]octan-2-one

EINECS 225-704-7
CAS No. 5019-82-9 Density 1.039 g/cm3
PSA 17.07000 LogP 1.76560
Solubility N/A Melting Point 118-124
Formula C8H12O Boiling Point 201.6 °C at 760 mmHg
Molecular Weight 124.183 Flash Point 68.7 °C
Transport Information N/A Appearance white crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5019-82-9 (Bicyclo[3.2.1]octan-2-one) Hazard Symbols IrritantXi
Synonyms

Bicyclo[3.2.1]octan-2-one,(?à)- (6CI,7CI,8CI);(?à)-Bicyclo[3.2.1]octan-2-one;NSC657806;

Article Data 32

Bicyclo[3.2.1]octan-2-one Synthetic route

1965-38-4

Bicyclo<3.2.1>octan-exo-2-ol

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
With chromium(VI) oxide; acetic acid79%
5602-48-2

bicyclo[3.2.1]octan-2-ol

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
With chromium(VI) oxide; acetic acid
With pyridine; chromium(VI) oxide
823-02-9, 61617-43-4

bicyclo[3.2.1]oct-2-ene

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
(i) (UV-irradiation), toluene, AcOH, (ii) LiAlH4, Et2O, (iii) CrO3, aq. H2SO4; Multistep reaction;
23392-00-9

optically inactive 6-hydroxy-bicyclo[3.2.1]octane

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
With chromium(VI) oxide
91333-52-7

N-Aethoxycarbonyl-2-(4-oxo-cyclohexyl)-aethylamin

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
(i) N2O4, (ii) K2CO3, MeOH, CH2Cl2; Multistep reaction;

(1R,2R,5R)-Bicyclo[3.2.1]oct-2-ylamine

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
(oxidation);

1-Bicyclo[3.2.1]oct-2-yl-pyrrolidine

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
(i) Hg(OAc)2, aq. AcOH, (ii) H2S; Multistep reaction;
76042-05-2

(1S,2S,4S,5R)-Tricyclo[3.2.1.02,4]octan-2-ol

A

5019-82-9

bicyclo[3.2.1]octan-2-one

B

643-51-6

3-methylbicyclo[2.2.1]heptan-2-one

Conditions
ConditionsYield
With potassium tert-butylate In tert-butyl alcohol at 25℃; for 0.166667h;A 90 % Chromat.
B 10 % Chromat.
With potassium tert-butylate In tert-butyl alcohol at 82℃; for 0.166667h;A 85 % Chromat.
B 15 % Chromat.

2-exo-iodoethynylbicyclo<2.2.1>heptan-2-ol

A

14252-05-2

bicyclo[3.2.1]octan-3-one

B

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
With sodium hydroxide; hydroxy(tosyloxy)iodobenzene; iodine 1.) CH3CN, rt., 18 h; 2.) CH3OH, 24 h, reflux; Yield given. Multistep reaction. Yields of byproduct given;
bicyclo<3.2.1>octanol-(2)

bicyclo<3.2.1>octanol-(2)

5019-82-9

bicyclo[3.2.1]octan-2-one

Conditions
ConditionsYield
With potassium dichromate; sulfuric acid

Bicyclo[3.2.1]octan-2-one Specification

The Bicyclo[3.2.1]octan-2-one, with the CAS registry number 5019-82-9 and EINECS registry number 225-704-7, is a kind of white crystalline powder, and it also irritants to people. The molecular formula of the chemical is C8H12O.

The characteristics of Bicyclo[3.2.1]octan-2-one are as followings: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 4.65; (6)ACD/BCF (pH 7.4): 4.65; (7)ACD/KOC (pH 5.5): 104.49; (8)ACD/KOC (pH 7.4): 104.49; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 35.07 cm3; (15)Molar Volume: 119.4 cm3; (16)Polarizability: 13.9×10-24cm3; (17)Surface Tension: 35.9 dyne/cm; (18)Density: 1.039 g/cm3; (19)Flash Point: 68.7 °C; (20)Enthalpy of Vaporization: 43.78 kJ/mol; (21)Boiling Point: 201.6 °C at 760 mmHg; (22)Vapour Pressure: 0.305 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1CCC2CC1CC2
(2)InChI: InChI=1/C8H12O/c9-8-4-2-6-1-3-7(8)5-6/h6-7H,1-5H2
(3)InChIKey: SXFPXZSENHPCSH-UHFFFAOYAI

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