Cyclopentadecanolide Cyclopentadecanolide

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:106-02-5

MDL number:MFCD00039667

EINECS number:203-354-6

RTECS number:RN9775000

BRN number:143710

PubChem number:24901340

Physical property data

1. Properties: low melting point crystal.

2. Density (g/mL, 25℃): 0.918

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

4. Melting point (ºC): 36

5. Boiling point (ºC, normal pressure): 137 (266.6pa)

6. Boiling point (ºC, 1995Pa): 176

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7. Refractive index (n/D41): 1.4633

8. Flash point (ºC): >110

9. Specific rotation (º): Not available Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, 25ºC): 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: Dissolved in 6 volumes of 80% ethanol Medium or the same volume of 90% ethanol.

Toxicological data

1. Acute toxicity: rat oral LD5O: >5g/kg; rabbit transdermal LD5O: >5g/kg.

2. Apply this substance to normal or damaged rabbit skin under closed conditions and find no irritation after 24 hours. There is no irritation when applied to the backs of hairless mice and pigs. If a petroleum jelly preparation diluted to 10% does not cause irritation in a 48-hour closed skin contact test on humans, further testing to the maximum limit will also cause no sensitization reaction.

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

Molecular property data:

1. Molar refractive index: 73.57

2. Molar volume (cm³/mol): 270.1

3. etc. Zhang Birong (90.2K): 633.3

4.   Surface tension (dyne/cm): 30.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 29.16

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.8

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: 17

8. Surface charge: 0

9. Complexity: 189

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. Colorless liquid when melted. It is solid at room temperature.

3. Dissolve in 6 volumes of 80% ethanol or 90% of the same volume of ethanol. It has a delicate musk-like animal and floral aroma, with a sweet temperament and good diffusibility. The aroma is long-lasting, but it is not as sweet and soft as the refreshing aroma of cyclopentadecanone.

4. Exist in tobacco leaves.

5. Naturally found in angelica root oil.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Keep away from light. 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

Since the structure of this compound has been determined, there have been many synthesis methods. Among them, the author used natural 24-carbon-15-enoic acid as raw material and obtained α, ω-15-carbon hydroxy acid through ozonation reduction. The product was obtained by condensation and depolymerization. The yield is 30%, and the yield in one step of depolymerization is about 75%.

Purpose

It has been widely used in the preparation of fragrances in the early years. The high-grade perfume used in daily chemical fragrances is an excellent raw material and plays a role in fixing the fragrance. effect. Suitable for floral, woody, amber, oriental and fantasy fragrances. The concentration in the final product is soap 0.005% ~ 0.03%; detergent 0.0005% ~ 0.003%; perfume 0.08 % ~ 1.0%; creams and others 0.003% ~ 0.01%. In 1965, FEMA recognized it as GRAS. The dosage in food is 0.27~0.68mg/kg for soft drinks and iced foods; 0.5mg/kg for oil drinks; and 1.4~1.5mg/kg for candies and baked goods.