Structural formula
| Business number | 02SZ |
|---|---|
| Molecular formula | C10H18O |
| Molecular weight | 154.25 |
| label |
(Z)-3,7-dimethyl-2,6-octadien-1-ol, β-citronol, (Z)-3,7-Dimethyl-2,6-octadien-1-ol, (Z)-geraniol, 2,6-Octadien-1-ol,3,7-dimethyl-,(Z)-, 2-cis-3,7-Dimethyl-2,6-octadien-1-ol, 3,7-Dimethyl-octa-2cis,6-dien-1-ol, 6-Octadien-1-ol,3,7-dimethyl-,(Z)-2, 7-Dimethyl-6-octadien-1-o(z)-3, beta-Nerol, Formulate fruity and floral flavors, alcohol solvent |
Numbering system
CAS number:106-25-2
MDL number:MFCD00063204
EINECS number:203-378-7
RTECS number:RG5840000
BRN number:1722455
PubChem ID:None
Physical property data
1. Properties: It is a colorless oily liquid with a rose-like aroma and a slight hint of lemon.
2. Density (g/mL, 25℃): 0.8812
3. Relative density (20℃, 4℃): 0.8756
4. Melting point (ºC): -15
5. Boiling point (ºC, normal pressure): 225, 125(3333pa)
6. Boiling point (ºC, 9mmHg): 227
7. Refractive index (n20D): 1.4746
8. Flash point (ºC): 77
9. Relative density (25℃, 4℃): 0.8734
10. Refractive index at room temperature (n20): 1.479511
11. Refractive index at room temperature (n25): 1.474620
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. Log value of oil-water (octanol/water) distribution coefficient: Undetermined
17. Explosion upper limit (%, V/ V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Soluble in organic solvents such as ethanol, chloroform, ether, etc., insoluble in water.
Toxicological data
1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, moderate reaction; 2. Acute toxicity: rat oral LD50: 4500mg/kg; mouse muscle LC50: 3mg/kg ; Rabbit skin contact LD50: >5mg/kg
Ecological data
This substance is slightly hazardous to water.
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
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters Number: 1
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Avoid contact with oxidizing agents.
2. Exist in mainstream smoke.
Storage method
1. The preparation method of nerolidol mainly adopts the natural essential oil separation method.
2. Neroli oil fractionation ↓ Linalool and terpene esterification, purification, saponification and separation ↓ CaCl2 ↓ Geraniol products
Synthesis method
1. The preparation method of nerolidol mainly adopts the natural essential oil separation method.
2. Neroli oil fractionation ↓ Linalool and terpene esterification, purification, saponification and separation ↓ CaCl2 ↓ Geraniol products
Purpose
1. Mainly used to prepare fruity and floral flavors.
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