Bicyclo[2.2.2]octan-2-one CAS#: 2716-23-6; ChemWhat Code: 218976

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameBicyclo[2.2.2]octan-2-one
IUPAC Namebicyclo[2.2.2]octan-2-one
Molecular StructureStructure of Bicyclo[2.2.2]octan-2-one CAS 2716-23-6
CAS Registry Number 2716-23-6
EINECS NumberNo data available
MDL NumberMFCD24445536
Beilstein Registry NumberNo data available
Synonymsbicyclo[2.2.2]octan-2-one
Molecular FormulaC8H12O
Molecular Weight124.18
InChIInChI=1S/C8H12O/c9-8-5-6-1-3-7(8)4-2-6/h6-7H,1-5H2
InChI KeyVEPYQCZRVLNDBC-UHFFFAOYSA-N
Canonical SMILESC1CC2CCC1CC2=O
Patent Information
No data available

Physical Data

AppearanceOff white to pale yellow solid
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
177 – 178
176 – 180
175.5 – 177.5
172 – 174
Boiling Point, °CPressure (Boiling Point), Torr
185760

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzOriginal Text (NMR Spectroscopy)
1Hchloroform-d14001H NMR (400 MHz, CDCl3): δ 1.62 (2H, m), 1.70 (2H, m), 1.82 (4H, m), 2.15 (1H, m), 2.25 (3H, m)
Chemical shifts1HCDCl3500
Chemical shifts13CCDCl3125
Spin-spin coupling constantsCDCl3
Chemical shiftsfluorosulfonic acid, various solvent(s)
Bicyclo[2.2.2]octan-2-one CAS#: 2716-23-6 NMRHNMR of Bicyclo[2.2.2]octan-2-one CAS 2716-23-6HNMR1 of Bicyclo[2.2.2]octan-2-one CAS 2716-23-6
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
BandsCH2Cl2 1727 cm**(-1)
IR
Description (Mass Spectrometry)
spectrum
Bicyclo[2.2.2]octan-2-one CAS#: 2716-23-6 MASSMASS of Bicyclo[2.2.2]octan-2-one CAS 2716-23-6
Description (UV/VIS Spectroscopy)
UV/VIS

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Bicyclo[2.2.2]octan-2-one CAS# 2716-23-6
Route of Synthesis (ROS) of Bicyclo[2.2.2]octan-2-one CAS# 2716-23-6
ConditionsYield
Stage #1: 1,4-dibromo-2,5-diphenylbenzene In tetrahydrofuran at -78℃; for 0.5h;
Stage #2: bicyclo[2.2.2]octan-2-one In tetrahydrofuran at -78 – 20℃; for 8.5h;
Stage #3: With hydrogenchloride; glacial acetic acid for 2h; Reflux;		71%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight124.183
logP1.381
HBA1
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)17.07
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
Bicyclo[2.2.2]octan-2-one CAS#: 2716-23-6 Used as other useful intermediates.

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