2-Undecanone 2-Undecanone

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:112-12-9

MDL number:MFCD00009583

EINECS number:203-937-5

RTECS number:YQ2820000

BRN number:1749573

PubChem number:24885643

Physical property data

1. Properties: colorless oily liquid with a greasy smell, a unique rue-like aroma, and a peach-like aroma at low concentrations.

2. Density (g/mL, 20℃): 0.824

3. Relative density (20℃, 4℃): 0.8259

4. Melting point (ºC): 15

5. Boiling point (ºC, normal pressure): 231.5

6. Relative density (25℃, 4℃): 0.8220

7. Refractive index _(n²⁰_D): 1.428-1.431

8. Flash point (ºC): 88

9. Refractive index at room temperature (n²⁰): 1.4291

10. Autoignition point or ignition temperature (ºC): 89 (ignition point)

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11. Refractive index at room temperature (n²⁵): 1.4271

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

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

14. Critical temperature (ºC): 414.85

15. Critical density (g·cm^-3): 0.246

16. Critical volume (cm³·mol^-1): 692

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

18. Explosion lower limit (%, V/V): Undetermined

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

Toxicological data

1. Acute toxicity: Mouse oral LD50: 3880mg/kg

Rat oral LD50: 5000mg/kg

Rabbit skin LD5O: >5gm/kg

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Ecological data

It is harmful to fish and plankton in water bodies and toxic to organic matter in water.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.04

2. Molar volume (cm³/mol): 207.2

3. Isotonic specific volume (90.2K): 474.8

4. Surface tension (dyne/cm): 27.5

5. Polarizability (10^-24cm³): 21.02

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: 8

5. Number of tautomers: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 108

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. Avoid contact with oxides.

2. Found in burley tobacco leaves.

3. Naturally found in essential oils such as rue oil, white lemon oil, and yellow tar oil, as well as coconut oil and palm oil.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and acids, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from the condensation and elimination reaction of decanoic acid and glacial acetic acid. Heat the pumice catalyst with magnesium acetate adsorbed in the reaction tube, activate it at 450°C for 2 hours, cool it to 400°C, and then add the mixture of capric acid and glacial acetic acid from the upper part of the reaction tube at 380-400°C at a flow rate of 2000ml per hour. , first passes through the vaporization section equipped with porcelain rings, then enters the reaction section equipped with catalyst, and finally discharges through the cooling section. Collect the reaction solution and wash it with hot water, separate the water layer, take the oil layer and conduct vacuum distillation, collect the 130-146°C (2.67kPa) fraction to obtain methylnonanone. The yield is over 75%.

2. Tobacco: BU, 56.

Purpose

1. Used in the production of medicines and spices, and can also be used as spices. It is a standard material for gas chromatography analysis.

2. Used in puddings, fast food, and baked goods.