4-Methoxy-4-methyl-2-pentanone 4-Methoxy-4-methyl-2-pentanone

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:107-70-0

MDL number:MFCD00043932

EINECS number:203-512-4

RTECS number:SA7000000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): Undetermined

3. Relative density (25℃, 4℃): 0.900

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 160

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index at room temperature (n²⁵): 1.4159

8. Flash point (ºC): 48

9. Specific rotation (ºC): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12 . Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

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15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

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

19. Solubility: Undetermined

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 500mg, severity of reaction: moderate.

2. Acute toxicity: rat oral LDLo: 3mg/kg; mouse oral LD50: 2050mg/kg; mouse inhalation LCLo: 2280ppm/15H;

Rabbit Skin contact LDLo: 3mg/kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to atmospheric pollution.

Molecular structure data

1. Molar refractive index: 36.21

2. Molar volume (cm³/mol): 147.6

3. Isotonic specific volume (90.2K ): 330.4

4. Surface tension (dyne/cm): 25.1

5. Polarizability (10-24cm3): 14.35

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 3

6. Topological molecule polar surface area 26.3

7.Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 106

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain chemical bond stereocenters Number of centers: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

None