Cinnamyl anthranilate

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:87-29-6

MDL number:MFCD00053631

EINECS number:201-738-8

RTECS number:CB2725000

BRN number:2733435

PubChem ID:None

Physical property data

1. Physical property data

1. Properties: Brown powder with balsamic and fruity aroma.

2. Density (g/mL, 25/4℃): 1.18

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

4. Melting point (ºC): 64-66

5. Boiling point (ºC, normal pressure): 322

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): 322

9. Specific rotation (º): Uncertain

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

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

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

18. Lower explosion limit (%, V/V): Uncertain

19. Solubility: Uncertain

Toxicological data

1. Toxicity classification Poisoning
2. Acute toxicity: Oral – rat LD50: 5000 mg/kg; Dermal – rabbit LD50: 5000 mg/kg.
3. Under closed conditions, the product will have a slight irritating effect after being applied to intact or damaged rabbit skin for 1 day. If Vaseline with a concentration of 4% of the product is applied to human skin and a closed contact test is conducted for 48 hours, no irritation is found. Maximum sensitization tests were conducted in humans at the same doses. No abnormalities were found.

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 77.72

2. Molar volume (cm³/mol): 214.9

3. Isotonic specific volume (90.2K): 576.2

4. Surface tension (dyne/cm): 51.6

5. Polarizability (10^-24cm³): 30.81

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4

2.Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Mututation Number of structures: 2

6. Topological molecular polar surface area (TPSA): 52.3

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 308

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 1

14. The number of uncertain chemical bond stereocenters: 0

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15. Number of covalent bond units: 1

Properties and stability

Brown powder with balsamic and fruity aroma.

Storage method

Store in a cool, dry place.

Synthesis method

Dehydration and esterification of anthranilic acid and cinnamic alcohol.

Purpose

This compound has been used to flavor food and daily chemicals more than 60 years ago. In 1974, the European Council confirmed that this compound is an artificial flavor that is harmless to public health.