3,4-dihydrocoumarin

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:119-84-6

MDL number:MFCD00006881

EINECS number:204-354-9

RTECS number:MW5775000

BRN number:4584

PubChem number:24893333

Physical property data

1. Properties: Yellow needle-like crystals. It has a sweet grassy aroma, with notes of hay, caramel, and cinnamon.

2. Density (g/mL, 25℃): 1.169

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

4. Melting point (ºC): 25

5. Boiling point (ºC, normal pressure): 272

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index _(n²⁰_D): 1.555-1.559

8. Flash point (ºC) :> 110

9. Specific optical rotation (º): Undetermined

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

11 . Vapor pressure (mmHg, ºC): 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. 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, slightly soluble in water.

Toxicological data

1. Irritation: guinea pig oral: 1%/48H moderate irritation

Rabbit transdermal: 500mg/24H moderate irritation

2. Acute toxicity: guinea pig oral Oral LD50: 1760mg/kg

                                                                                                                                                                                                                       less less than 1000?

Ecological data

Slightly hazardous to water.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 40.16

2. Molar volume (cm³/mol): 123.8

3. Isotonic specific volume (90.2K): 318.0

4, Surface tension (dyne/cm): 43.5

5, Polarizability (10^-24cm³): 15.92

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 165

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 strong oxidants.

2. Exist in smoke.

3. Irritating to the skin.

Storage method

Tightly sealed and protected from light, stored in a cool and dry place. The space inside the barrel should be as small as possible under safety conditions and filled with nitrogen for protection.

Stored in a cool, ventilated warehouse. Keep away from fire and water. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment.

Synthesis method

1. It is usually produced by catalyzing coumarin in the presence of nickel catalyst.

Purpose

1. It is prohibited to be used in daily chemical flavors, but can be used in food flavor formulas.