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Cyclohexenone

CAS: 930-68-7 | C6H8O

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 930-68-7
Molecular Formula: C6H8O
Molecular Weight: 96.12900000000002 g/mol

Names and Synonyms:

Cyclohexenone
2-Cyclohexen-1-one
2-Cyclohexenone
1-Cyclohexen-3-one
3-Oxocyclohexene
NSC 59710
Cyclohexen-3-one
Cyclohexenone

Identifiers:

SMILES:
O=C1C=CCCC1
InChI:
InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 96.13 g/mol Legacy Database
density 0.99 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Cyclohexenone None Legacy Database
cas-boiling-point 170 °C None Legacy Database
cas-canonical-smile O=C1C=CCCC1 None Legacy Database
cas-density 0.986 g/cm3 @ Temp: 20 °C None Legacy Database
cas-inchi InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 None Legacy Database
cas-inchi-key InChIKey=FWFSEYBSWVRWGL-UHFFFAOYSA-N None Legacy Database
cas-melting-point -53 °C None Legacy Database
cas-name 2-Cyclohexen-1-one None Legacy Database
wikipedia-name Cyclohexenone None Legacy Database
LogP 1.2955999999999999 RDKit

Molecular

Property Value Source
Molecular Weight 96.12900000000002 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 96.057514876 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 7 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 1 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 17.07 Ų RDKit

Molar

Property Value Source
Molar Refractivity 27.99799999999999 RDKit

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