Structural formula
| Business number | 05K0 |
|---|---|
| Molecular formula | C23H46O |
| Molecular weight | 338.61 |
| label |
Diundecyl ketone, Myrcone, Undecyl ketone, Laurene |
Numbering system
CAS number:540-09-0
MDL number:MFCD00026562
EINECS number:208-735-0
RTECS number:YD0805000
BRN number:1789685
PubChem ID:None
Physical property data
1. Character: white solid
2. Density (g/ cm3, 25/4℃): 0.8086
3. Relative steam Density (g/cm3, air=1): Undetermined
4. Melting point (ºC): 70.2
5. Boiling point (ºC, normal Pressure): Undetermined
6. Boiling point (ºC, 3mm/Hg): 215～230
7. Refractive index (n80 D): 1.4283
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturation Vapor pressure (kPa, 55.1ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
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: Soluble in benzene, ether, chloroform.
Toxicological data
Acute toxicity: Mouse intraperitoneal LD50: 56mg/kg, no details except lethal dose
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 108.63
2. Molar volume (cm3/mol): 405.3
3. Isotonic specific volume (90.2K ): 952.2
4. Surface tension (dyne/cm): 30.4
5. Polarizability (10-24cm3): 43.06
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 10.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 1
4. Number of rotatable chemical bonds: 20
5. Number of tautomers: 2
6. Topological molecule polar surface area 17.1
7.HeavyNumber of atoms: 24
8. Surface charge: 0
9. Complexity: 222
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. Use and store according to specifications. It will not decompose and avoid contact with oxides.
2. Exist in smoke.
Storage method
Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.
Synthesis method
1. Preparation method:
In a 3L reaction bottle equipped with a stirrer, thermometer, reflux condenser and dropping funnel, add 1250mL of anhydrous ether and laurel Take 153g (0.7mol) of acid chloride (2), cool it in an ice-water bath, slowly add 70.7g (0.7mol) of triethylamine dropwise while stirring, and finish the addition in about 10 minutes. After the addition is complete, the reaction is continued to stir for 1 hour. Slowly raise to room temperature and stir the reaction for 12 to 24 hours (TLC monitoring). Add 125 mL (2%) of dilute sulfuric acid, separate the aqueous layer (triethylamine sulfate), recover the ether in the organic layer, add 500 mL (2%) of potassium hydroxide solution, and heat in a water bath for 1 hour. Cool, filter, squeeze out as much water as possible from the wax, dissolve it in a hot mixture of 400 mL acetone and 400 mL methanol, filter while hot, cool the filtrate with ice water, filter, wash the filter cake with cold methanol, and dry to obtain the product ① (1) 55～65g, yield 46%～55%. The pure product can be obtained by recrystallizing from acetone. Note: ① Di-n-pentanone can be synthesized using a similar method, with a yield of 60% to 71.5%. [1]
Purpose
Used in organic synthesis.
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