2,6-Dimethyl-5-heptenal 2,6-Dimethyl-5-heptenal

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:106-72-9

MDL number:MFCD00006981

EINECS number:203-427-2

RTECS number:MJ8797000

BRN number:1745855

PubChem ID:None

Physical property data

1. Properties: light yellow to yellow oily liquid with a strong fresh melon-like fragrance.

2. Density (g/mL, 25℃): 0.853

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 100mmHg): 116-124

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7. Refractive index _(n²⁰_D): 1.4492

8. Flash point (ºC ): 62

9. Specific rotation (ºC): Undetermined

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

11 . Vapor pressure (mmHg, ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water) Log value of distribution coefficient: Undetermined

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

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

19. Solubility: Soluble in ethanol, propylene glycol and non-volatile oils, insoluble in glycerin and water.

Toxicological data

1. Acute toxicity: rat oral LD50: >5mg/kg; rabbit skin contact LD50: >5mg/kg;

2. Other multiple dose toxicity: rat oral TDLo: 15680mg/kg/14W-C;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 43.79

2. Molar volume (cm³/mol): 168.2

3. Isotonic specific volume (90.2K ): 379.8

4. Surface tension (dyne/cm): 26.0

5. Polarizability (10-24cm3): 17.35

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 121

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain atomic stereocenterNumber of stereocenters: 1

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Total Number of price key units: 1

Properties and stability

1. Avoid contact with strong oxidants.

2. Exist in mainstream smoke.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container sealed and strictly prohibited from contact with air. should be kept away from oxidizer, do not store together. 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. It is formed by the condensation of isobutyraldehyde and β-methylcrotonaldehyde and then partial hydrogenation.

2. Reaction of 3,7-dimethyl-2,6-diheptenal and hydrogen peroxide.

Purpose

Used as daily and edible flavor.