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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