Geraniol Geraniol

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:106-24-1

MDL number:MFCD00002917

EINECS number:203-377-1

RTECS number:RG5830000

BRN number:1722456

PubChem number:24872319

Physical property data

1. Characteristics: Geraniol and nerolidol are stereoisomers of each other, and linalool and linalool are meta-isomers of each other. It is a colorless to light yellow oily liquid with a rose-like aroma and is easily oxidized in the air.

2. Density (g/mL, 25℃): 0.8894

3. Relative vapor density (g/mL, air=1): 5.31

4. Melting point (ºC): -15

5. Boiling point (ºC, normal pressure): 230

6. Refractive index _(n ²⁰_D): 1.477

7. Flash point (ºC): 101

8. Relative density (20℃, 4℃) : 0.8894

9. Refractive index at room temperature (n²⁰): 1.4784¹⁶

10. Vapor pressure (mmHg, 20ºC ): ~0.2

11. Solubility: Soluble in organic solvents such as ethanol, almost insoluble in water.

12. Refractive index at room temperature (n²⁵): 1.4766²⁰

Toxicological data

Oral LD50 in rats is 4.8g/kg, intravenous injection in rabbits is 50mg/kg

Ecological data

Generally speaking, it is not harmful to water bodies.

Molecular structure data

1. Molar refractive index: 49.71

2. Molar volume (cm³/mol): 177.9

3. Isotonic specific volume (90.2K ): 413.5

4. Surface tension (dyne/cm): 29.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.70

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 4

5�� Number of tautomers:

6, Topological molecular polar surface area (TPSA): 20.2

7, Number of heavy atoms: 11

8, Surface charge: 0

9. Complexity: 150

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

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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

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants.

2. Found in burley tobacco leaves.

3. Naturally found in more than 200 essential oils such as geranium oil, citronella oil, palmarosa oil, and rose oil.

Storage method

Tightly packaged in brown glass bottles. Store in a cool, dark place.

Synthesis method

1. It can be separated from plant essential oils rich in geraniol, such as citronella oil and palmarosa oil.

2. Tobacco: BU, 56; BU, 14; FC, 18. Synthesis: It is prepared from myrcene.

Purpose

It is the main agent of rose-flavored essence and an indispensable flavoring raw material in various floral flavors. It can be regarded as a sweetener and can also be used to prepare flavors for food, soap and daily cosmetics. When used to prepare food and daily cosmetics flavors, it contains geraniol > 90%; when used to prepare soap flavors, it contains geraniol > 80%.