Methyl Heptanoate Methyl Heptanoate

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:106-73-0

MDL number:None

EINECS number:203-428-8

RTECS number:MJ2297500

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Colorless liquid, fragrant.

2. Relative density (g/mL, 20/4℃): 0.8815

3. Relative density (25℃, 4℃): 0.8712³⁰

4. Melting point (ºC): -56

5. Boiling point (ºC, normal pressure): 172

6. Boiling point (ºC, mmHg) : Undetermined

7. Refractive index (20ºC): 1.4152

8. Flash point (ºC): 52

9. Gas phase standard heat of combustion (enthalpy )(kJ·mol^-1): -4919.25

10. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): – 515.47

11. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -4867.62

12. Liquid phase standard claimed heat ( Enthalpy) (kJ·mol^-1): -567.10

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature ( ºC): 354.85

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: vs. Miscible with ethanol, ether, benzene and chloroform, slightly soluble in water.

Toxicological data

1. Acute toxicity: Rat oral LD50: >5mg/kg; rabbit skin contact LD50: >5mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 40.88

2. Molar volume (cm³/mol): 164.0

3. Isotonic specific volume (90.2K ): 375.1

4. Surface tension (dyne/cm): 27.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

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: 10

8. Surface charge: 0

9. Complexity: 89.3

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: 0

15. Number of covalent bond units: 1

Properties and stability

It is flammable and can easily cause combustion when exposed to open flames or high heat. It can react with oxidants.

Storage method

None yet

Synthesis method

None yet

Purpose

Used as solvents, spices, and organic synthesis intermediates.