Structural formula
| Business number | 02AA |
|---|---|
| Molecular formula | C7H12O2 |
| Molecular weight | 128.17 |
| label |
2,3-heptanedione, Acetyl valeryl, CH3(CH2)3COCOCH3 |
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.
