delta-valerolactone
Structural formula
| Business number | 05LE |
|---|---|
| Molecular formula | C5H8O2 |
| Molecular weight | 100.12 |
| label |
5-valerolactone, Tetrahydro-2H-2-pyrone, Tetrahydro-2H-2-pyranone, delta-Valerolactone, 5-Pentanolide |
Numbering system
CAS number:542-28-9
MDL number:MFCD00006645
EINECS number:208-807-1
RTECS number:LU3580000
BRN number:106436
PubChem ID:None
Physical property data
1. Properties: colorless liquid
2. Density (g/ cm3, 25/4℃): 1.0794
3. Relative Vapor density (g/cm3, air=1): Undetermined
4. Melting point (ºC): -12.5
5. Boiling point (ºC , normal pressure): 218-220
6. Boiling point (ºC, 66.70kPa): Undetermined
7. Refractive index(n 20D): 1.4503
8. Flash point (ºC): Not determined
9. Specific rotation (º): Not determined Determined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (kPa, 25ºC): Not determined
12. Saturated vapor pressure (kPa, 55.1ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
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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: Undetermined
Toxicological data
None
Ecological data
This substance may be harmful to the environment, and special attention should be paid to water bodies.
Molecular structure data
1. Molar refractive index: 24.79
2. Molar volume (cm3/mol): 93.9
3. Isotonic specific volume (90.2K ): 226.1
4. Surface tension (dyne/cm): 33.4
5. Polarizability (10-24cm3): 9.82
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: 0
5. Number of tautomers: 2
6. Topological molecule polar surface area 26.3
7.Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 78.1
10. Number of isotope atoms: 0
11. Determine the atoms Number of stereocenters: 0
12. Uncertain number of stereocenters of atoms: 0
13. Determined number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
1. Easy to aggregate when placed. When meeting barium hydroxide aqueous solution, it becomes 4-hydroxyvalerate. It reacts with hydrobromic acid to produce 5-bromovaleric acid, which is oxidized to glutaric acid by CrO3.
2. Exist in tobacco leaves and smoke.
Storage method
Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.
Synthesis method
(1) Treat cyclopentanone with benzoic acid. (2) Heat ω-phenoxy(yl)propylmalonate and hydriodic acid to obtain sodium 5-iodovalerate. (3) Reduction of glutaric anhydride in alcohol with sodium or sodium amalgam.
Purpose
Used as raw material for the synthesis of valeric acid derivatives. Synthetic valerolactam, polyester.