5-Methyl-2-hexanone 5-Methyl-2-hexanone

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:110-12-3

MDL number:MFCD00008950

EINECS number:203-737-8

RTECS number:MP3850000

BRN number:506163

PubChem number:24878244

Physical property data

1. Properties: Colorless, transparent and flammable liquid with a pleasant odor.

2. Density (g/mL, 20℃): 0.888

3. Relative vapor density (g/mL, air=1): 3.94

4. Melting point (ºC): -73.9

5. Boiling point (ºC, normal pressure): 144.8

6. Relative density (20℃, 4℃): 0.8119

7. Refractive index _(n²⁰_D): 1.4062

8. Flash point (ºC) ：41

9. Relative density (25℃, 4℃): 0.8076

10. Refractive index at room temperature (n²⁰): 1.4069

11. Vapor pressure (mmHg, 20ºC): 4.5

12. Saturated vapor pressure (kPa, 20ºC): 0.6

13. Refractive index at room temperature (n²⁵): 1.4047

14. Critical temperature (ºC): 330.95

15. Liquid phase standard hot melt (J·mol^-1·K^-1): 233.9

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Slightly soluble in water, and Miscible with ethanol and easily soluble in acetone, benzene and chloroform.

Toxicological data

Acute toxicity:

Oral LD50 3200 mg/kg(rat)

Skin LD50 10ml/kg(rbt)

Inhalation LC50/6H 3813ppm/ 6H(rat)

Irritates eyes mild 100ul/24H(rbt)

Main irritating effect:

On eyes: Causes mild irritant effect

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Sensitization: No known sensitizing effects.

Ecological data

General remarks

Water hazard class 1 (German regulations) (self-assessment via list) The substance is slightly hazardous to water.

Do not allow dilute or large quantities of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permissionterritory.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 34.46

2. Molar volume (cm³/mol): 141.5

3. Isotonic specific volume (90.2K): 313.0

4. Surface tension (dyne/cm): 23.9

5. Polarizability (10^-24cm³): 13.66

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is prohibited to come into contact with strong oxidants, strong reducing agents and strong alkali.

2. Exist in mainstream smoke.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. They should be stored separately from oxidants, reducing agents and alkalis, and avoid mixed storage. 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 yet

Purpose

Used in organic synthesis.