Structural formula
Business number | 032R |
---|---|
Molecular formula | C9H14O2 |
Molecular weight | 154.21 |
label |
Heptyne methyl carbonate, 2-Methyl octanoate, Heptynecarboxylic acid methyl ester, 1-Heptyne-1-carboxylic Acid Methyl Ester, food additives, Flavor enhancer |
Numbering system
CAS number:111-12-6
MDL number:MFCD00009530
EINECS number:203-836-6
RTECS number:RI2735000
BRN number:1756887
PubChem number:24886762
Physical property data
1. Properties: colorless to slightly yellow liquid.
2. Density (g/mL, 20℃): 0.92
3. Relative density (20℃, 4℃): 0.9262
4. Normal temperature Refractive index (n20): 1.4464
5. Boiling point (ºC): 10720
6. Boiling point (ºC) , kPa): Undetermined
7. Refractive index: 1.446
8. Flash point (ºC): 88
9. Specific rotation (º) : Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg,ºC): Undetermined
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) partition coefficient: Undetermined
17. Explosion Upper limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: soluble in ethanol, most Non-volatile oil and mineral oil, slightly soluble in propylene glycol, insoluble in water and glycerin.
Toxicological data
1. Acute toxicity: Rat oral LD5O: 1530mg/kg
Rabbit transdermal LD5O: 3300mg/kg
2. Irritation: Rabbit transdermal: 500mg/ 24H moderate stimulation.
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 43.52
2. Molar volume (cm3/mol): 163.8
3. Isotonic specific volume (90.2K): 393.1
4. Surface tension (dyne/cm): 33.1
5. Polarizability (10-24cm3): 17.25
Scheduling��Chemical Data
1. Hydrophobic parameter calculation reference value (XlogP): 3.2
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 4
5. Number of tautomers:
6. Topological molecular polar surface area (TPSA): 26.3
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 171
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: 0
14. Number of uncertain stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
It does not decompose under normal temperature and pressure. Contact with strong oxidants is prohibited.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
Octynic acid is obtained from heptaldehyde via heptyne, and then esterified.
Purpose
It is mainly used to prepare flavors such as cucumber, banana, strawberry, peach, pear, mint, melon, milk, berries and wine.