5-Methyl-2-hexanone 5-Methyl-2-hexanone
Structural formula
| Business number | 030K |
|---|---|
| Molecular formula | C7H14O |
| Molecular weight | 114.19 |
| label |
Methyl isopentyl ketone, Isobutylacetone, isoheptanone, 3-Methylbutylmethylketone, Methyl isopentyl ketone, linear compound |
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 (n20D): 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.
