Structural formula

Business number	027R
Molecular formula	C17H22O2
Molecular weight	258.36
label	(E)-3,7-Dimethyl-2,6-octadien-1-ol benzoate

• 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:94-48-4

MDL number:MFCD00036513

EINECS number:202-337-0

RTECS number:RG5925300

BRN number:None

PubChem number:24900979

Physical property data

1. Characteristics: Colorless to slightly yellow liquid. It has the aroma of ylang-ylang oil, and it has the aroma of apple after being highly diluted.

2. Density (g/mL,20℃): 0.996

3.   relative Vapor Density (g/mL,Air =1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,normal pressure):305

6. Boiling point (ºC,0.933KPa):127～129

7. Refractive index:1.517

8. Flashpoint (ºC):＞100

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (mmHg,25ºC): 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/Log value of the partition coefficient (water): undetermined

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

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

19. Solubility:Insoluble in water. Soluble in oil and alcohol.

Toxicological data

1, Acute toxicity: Rat oral LD50：＞5mg/kg; Rabbit skin contactLD50:>5mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 329

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: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

In pyridine solution, it is made by reacting geraniol with benzoyl chloride; or it is catalyzed by sulfonic acid camphor to make geraniol and benzoyl Derived from function.

Purpose

Spice. It is mainly used to prepare fruit-based flavors such as apples, and is also used as a fixative and coordinating agent for rose-based flavors.

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