Methyl 2-octynoate Methyl 2-octynoate

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: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.