Structural formula
| Business number | 03TR |
|---|---|
| Molecular formula | C12H20O2 |
| Molecular weight | 196.29 |
| label |
(Z)-3,7-Dimethyl-2,6-octadien-1-ol acetate, 2-cis-3,7-dimethyl-2,6-octadien-1-ol acetate, Neryl acetate, Neroli Acetate, cis-3,7-Dimethyl-2,6-octadien-1-yl acetate, food additives, Flavor enhancer |
Numbering system
CAS number:141-12-8
MDL number:MFCD00063205
EINECS number:205-459-2
RTECS number:RG5921000
BRN number:1722814
PubChem number:24850160
Physical property data
1. Physical property data:
1.Colorless to slightly yellow oily liquid with orange blossom and rose-like aroma. Has honey and raspberry-like flavors.
2.Density (g/mL ,20℃ ): 0.907
3.Refractive index (nD20): 1.4590
4.Flash point (℃): 98
5.Boiling point (ºC): 134
6.Solubility: slightly soluble in water, soluble in water In ethanol, ether and common organic solvents and essential oils.
Toxicological data
2. Toxicological data:
1, acute toxicity: rat oral LD50: > 5 mg/kg；
Rabbit transdermalLD50： >5 mg/kg.
Ecological data
3. Ecology Data:
1. Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.
Molecular structure data
5. Molecular property data:
1. Molar refractive index:59.21
2. Molar volume (cm3/mol): 216.9
3. Isotonic specific volume (90.2K ):501.0
4. Surface tension (dyne/ cm):28.4
5. Polarizability（10-24cm3):23.47
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.5
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 6
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: 233
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: 0
14. Number of uncertain chemical bond stereocenters: 1
15. Number of covalent bond units: 1
Properties and stability
Stable under normal temperature and pressure.
Incompatible materials:Strong oxidants, strong acids, strong bases.
Storage method
2-8Store at ℃.
Synthesis method
Esterified from nerol and acetic acid.
Purpose
GB 2760–1996Specifies that food is permitted for use.ansi-font-family: Arial; mso-bidi-font-family: Arial”>Isotonic specific volume (90.2K):501.0
4. Surface tension (dyne/ cm):28.4
5. Polarizability（10-24cm3):23.47
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.5
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 6
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: 233
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: 0
14. Number of uncertain chemical bond stereocenters: 1
15. Number of covalent bond units: 1
Properties and stability
Stable under normal temperature and pressure.
Incompatible materials:Strong oxidants, strong acids, strong bases.
Storage method
2-8Store at ℃.
Synthesis method
Esterified from nerol and acetic acid.
Purpose
GB 2760–1996Specifies that food flavors are permitted. Mainly used to prepare fruit flavors such as pears, apples, lemons, peaches, raspberries, and citrus.
Materials. Mainly used to prepare fruit flavors such as pears, apples, lemons, peaches, raspberries, and citrus.
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