2-Cyclohexen-1-One

Basic Information

CAS: 930-68-7

Molecular formula: C6H8O

Molecular weight: 96.13

Physical and chemical properties

[Density]: 1.0±0.1 g/cm³

[Boiling Point]: 166.6±10.0 ℃ at 760 mmHg

[Melting point]：-53 ℃

[Molecular formula]: C6H8O

[Molecular weight]：96.127

[Flashing point]: 56.1±0.0 ℃

[Accurate mass]: 96.057518

[PSA]: 17.07000

[LogP]: 0.45

[External properties]: Clear light yellow to yellow liquid

[Vapor pressure]: 1.8±0.3 mmHg at 25℃

[Refractive index]: 1.481

[Storage conditions]: 

Keep the container sealed and store in a cool, dry place

[Stability]: 

1. Stable at normal temperature and pressure, avoid contact with strong oxidizing agents, reducing agents and alkalis.

 2. Present in the flue gas.

[Water solubility]: SOLUBLE

[Molecular structure]：

1. Molar refraction: 27.40

2. Molar volume (cm³/mol): 96.2

3. Parachor (90.2K): 233.4

4. Surface tension (dyne/cm): 34.6

5. Polarizability (10⁻²⁴cm³): 10.86

[Calculational chemistry]: 

1. Reference values for calculation of hydrophobic parameters (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrophobic bond receptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecular polar surface area: 17.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 103

10. Number of isotope atoms: 0

11. Number of certain atomic structure centers: 0

12.Number of uncertain atomic structure centers: 0

13. Number of certain chemical bond structure centers: 0

14.Number of uncertain chemical bond structure centers: 0

15. Number of covalent bond units: 1

[More]: 

1. Property: Liquid

2. Density (g/mL,25/4℃): 0.962g/mL

3. Relative density (20℃, 4℃): 0.9931

4. Melting point (℃): -53

5. Boiling point (℃, normal pressure): 170

6. Refractive index at room temperature (n20): 1.4886

7. Refractive index: 1.4875-1.4895

8. Flashing point (℃): 56

9. Specific rotation (°): Undefined

10. Self-ignition point or ignition temperature (℃): Undefined

11. Vapor pressure (168℃): 760 mm Hg

12. Saturated vapor pressure (kPa,60℃): Undefined

13. Heat of combusition (KJ/mol): Undefined

14. Critical temperature (℃): Undefined

15. Critical pressure (KPa): Undefined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undefined

17. Upper explosion limit (%,V/V): Undefined

18. Lower explosion limit (%,V/V): Undefined

19. Solubility: Soluble in alcohol, acetone, ether, insoluble in water

Safety Information

[Symbol]: GHS02, GHS06

[ Signal word]: Danger

[ Hazard Statement]: H226-H301 + H331-H310

[Warning Statement]: P261-P280-P301 + P310-P302 + P350-P310

[PPE]: Eyeshields; Faceshields; full-face respirator (US); Gloves; multi-purpose combination respirator cartridge (US); type ABEK (EN14387) respirator filter

[Hazard Code (Europe)]: T:Toxic;

[Risk Statement (Europe)]: R22; R23/24

[Safety Statement (Europe)]: S23-S36/37/39-S45

[Dangerous Cargo Transport Code]: UN 2929 6.1/PG 2

[WGK Germany]: 3

[RTECS No.]：GW7000000

[Packaging Level]: II

[Risk Classification]: 6.1 

[Customs Code]: 2914299000