Geranylacetone

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:689-67-8

MDL number:MFCD00008910

EINECS number:223-269-8

RTECS number:YQ1190000

BRN number:1722277

PubChem number:24872324

Physical property data

1. Characteristics: Undetermined.

2. Density (g/mL, 25/4℃): 0.8748

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

4. Melting point (ºC): Undetermined 5. Boiling point (ºC, normal pressure): 105

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: 1.467

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8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Not determined

19. Solubility: Not determined.

Toxicological data

1. Acute toxicity: Rat (orally) LD50: >5 mg/kg Rabbit (skin) LD50: >5 mg/kg

Since the LD50 of table salt is 3,000 mg/kg, the acute toxicity of BPA is the same as that of table salt.

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 62.10

2. Molar volume (cm³/mol): 227.0

3. Isotonic specific volume (90.2K ): 521.2

4. Surface tension (dyne/cm): 27.7

5. Dielectric constant:

6. DipoleDistance (10^-24cm³):

7. Polarizability: 24.62

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 6

5. Topological molecular polar surface area (TPSA): 17.1

6. Number of heavy atoms: 14

7. Surface charge: 0

8. Complexity: 230

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters : 0

11. Uncertain number of atomic stereocenters: 0

12. Determined number of chemical bond stereocenters: 0

13. Uncertain chemical bond formation Number of structural centers: 0

14. Number of covalent bond units: 1

Properties and stability

1. Stable under normal temperature and pressure, away from oxides.

2. Exist in smoke.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

Obtained from linalool and ethyl acetoacetate under the catalysis of aluminum isopropoxide.

Purpose

1. Mainly used to synthesize nerol, which can further synthesize vitamin E.

2. An important intermediate for the synthesis of isophytoalcohol, which can be prepared into geranium oil and used in the fragrance industry.