Citronellyl acetate

Structural formula

Business number	03YG
Molecular formula	C12H22O2
Molecular weight	198.3
label	3,7-dimethyl-6-octenyl acetate, Citronelyl acetate

• 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:150-84-5

MDL number:MFCD00015039

EINECS number:205-775-0

RTECS number:RH3422500

BRN number:None

PubChem number:24900996

Physical property data

1. Physical property data:

1. Characteristics: Colorless liquid

2. Density (g/mL,20℃): 0.891

3. Boiling point (ºC,Normal pressure): 240ºC

4. Refractive index: 1.445

5. Flash point (ºC):218ºF
6. Solubility:Miscible in ethanol and most non-volatile oils, insoluble in propylene glycol, glycerin and water

Toxicological data

2. Toxicological data:

1, acute toxicity: rat oral LD50：6800 mg/kg

Ecological data

3. Ecological data:

Usually for Water is not hazardous and materials should not be discharged into the surrounding environment without government permission.

Molecular structure data

5. Molecular property data:

1. Molar refractive index:59.27

2. Molar volume (m³/ mol):223.8

3. Isotonic specific volume (90.2K): 515.0

4. Surface tension (dyne/cm): 28.0

5. Polarizability（10^-24cm³):23.49

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.8

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: 14

8. Surface charge: 0

9. Complexity: 191

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

Stable under normal temperature and pressure.

Incompatible materials:Strong oxidizing agent

Storage method

Save in a dry and cool place.

Synthesis method

1. Naturally found in rose oil, geranium oil, and citronella oil produced in Ceylon. It can be prepared by the synthetic method and can be esterified from citronellol, acetic anhydride and anhydrous sodium acetate according to the usual method. The yield of citronellol is about 85%.

2. Obtained from citronella oil or geranium oil by vacuum fractionation.
It is obtained by direct acetylation of citronellol and acetic anhydride.

Purpose

1.GB 2760–1996 is specified as a permitted flavoring. Mainly used to prepare rose, lavender, apple, banana, apricot and citrus flavors. Also used in mayonnaise, salad dressings and sauces.

2. It is a sweet and harmonious aroma in rose type and carnation type. It can be used in small amounts to sweeten osmanthus, lavender, lilac, lily of the valley, lotus and peony flower flavors. It can also impart fresh, sweet and fruity aromas to non-floral and aldehyde-flavored flavors such as geranium, parsnip root, orchid, bergamot, tangerine, and cedar. It can be used in food flavors in trace amounts, such as apples, apricots, bananas, grapefruits, lemons, etc.

3. Commonly used in various artificial flower essential oils to increase sweetness. Other flavors such as rose, carnation, lavender, etc. can also be blended and used. The quality is quite stable and will not change color.

4. Used in the preparation of rose, lavender and other daily fragrances.

: Tahoma”>Used to prepare rose, lavender and other daily fragrances.