γ-Heptalactone γ-Heptalactone

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:105-21-5

MDL number:MFCD00036498

EINECS number:203-279-9

RTECS number:LU3697000

BRN number:109569

PubChem number:24845053

Physical property data

1. Properties: Colorless and slightly oily liquid. It has an aroma similar to nuts and caramel, a sweetness similar to malt and caramel, and a slight herbal taste.

2. Density (g/mL, 25℃): 1.0021

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, 2.0kpa): 107 (2kpa)

7. Refractive index (n/20D): 1.4410

8. Flash point (ºC): >109

9. Specific rotation (º) : Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): 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: Almost insoluble in water, soluble in water in ethanol.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: Rabbit skin contact, 500mg/24 HREACTION SEVERITY, moderate reaction; 2. Acute toxicity: Rat oral LD50: >5mg/kg; ​​​ Rabbit skin contact LD50: >5mg/ kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 34.14

2. Molar volume (cm³/mol): 130.3

3. Isotonic specific volume (90.2K ): 304.2

4. Surface tension (dyne/cm): 29.6

5. Dielectric constant:

6.  Dipole moment (10^-24cm³):

7, Polarizability: 13.53

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: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 110

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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. Natural products are found in peaches, strawberries, papaya, asparagus, etc.

2. Exist in tobacco leaves.

Storage method

Store in a cool and dark place.

Synthesis method

1. Mainly use reduction method. by. α-Furanoacrylic acid is used as raw material, and is obtained by reduction reaction in sodium hydroxide solution in the presence of nickel-aluminum alloy, and then separated, washed, dried and distilled. .

2. It can be prepared by lactonization of heptenoic acid; it can also be prepared by catalytic condensation of methyl acrylate and butanol.

Purpose

1. Lactone synthetic fragrances. Mainly used for blending spices.

2. Preparation of food and daily cosmetics flavors. It can also be used as a flavoring agent for margarine. Product quality: content ≥97%.