Structural formula
| Business number | 079C |
|---|---|
| Molecular formula | C13H22O |
| Molecular weight | 194.31 |
| label |
6,10-dimethyl-5,9-undecadien-2-one, α,β-dihydropseudoionone, 6,10-Dimethyl-5,9-undecadien-2-one, α,β-Dihydropseudoionone, Raw materials for the synthesis of nerolithyl alcohol, Synthetic vitamin E raw materials |
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
p>
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.
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