2,3-Heptanedione 2,3-Heptanedione

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:96-04-8

MDL number:MFCD00036550

EINECS number:202-472-5

RTECS number:None

BRN number:1700989

PubChem number:24901130

Physical property data

1. Properties: slightly yellow liquid.

2. Density (g/mL, 20℃): 0.92

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 18mmHg): 64

7. Refractive index: 1.415

8. Flash point (ºC): 41

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 Determined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, soluble in ethanol.

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 34.53

2. Molar volume (cm³/mol): 138.3

3. Isotonic specific volume (90.2K ): 320.7

4. Surface tension (dyne/cm): 28.9

5. Polarizability (10-24cm3): 13.69

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1

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: 13

6. Topological molecular polar surface area (TPSA): 34.1

p>

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 116

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration centerQuantity: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Synthesized from butyl acetoacetate and ethyl butanone or mevalyl ketone.

Purpose

Mainly used for flavors such as cream, cheese, nuts, and rum.