3-Hydroxy-3-methylbutyric acid
Structural formula
| Business number | 06RN |
|---|---|
| Molecular formula | C5H10O3 |
| Molecular weight | 118.13 |
| label |
β-Hydroxyisovaleric acid, β-Hydroxyisovaleric acid, acidic solvent |
Numbering system
CAS number:625-08-1
MDL number:MFCD00059081
EINECS number:None
RTECS number:None
BRN number:1743952
PubChem number:24879410
Physical property data
1. Properties: light yellow liquid.
2. Density (g/mL, 25/4℃): 0.9384
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): -32
5. Boiling point (ºC, normal pressure): 162 (1.6kpa)
6. Boiling point (ºC, 5.2kPa) : Undetermined
7. Refractive index (n20D): 1.5081
8 . Flash point (ºC): 113
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Undetermined
12. Saturated vapor pressure (kPa, 60ºC): Undetermined
13. Heat of combustion (KJ/ mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water ( Log value of the partition coefficient (octanol/water): Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/ V): Undetermined
19. Solubility: Miscible with water.
Toxicological data
None yet
Ecological data
Do not allow large quantities of products that are slightly harmful to water to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.
Molecular structure data
1. Molar refractive index: 28.27
2. Molar volume (cm3/mol): 103.2
3. Isotonic specific volume (90.2K ): 264.6
4. Surface tension (dyne/cm): 43.1
5. Polarizability (10-24cm3)：11.21
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): -0.3
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 3
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4. Number of rotatable chemical bonds: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 57.5
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 95.8
10. Number of isotope atoms: 0
11. Number of determined atomic stereocenters: 0
12. Number of uncertain atomic stereocenters: 0
13. Determine the 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. Keep away from oxides.
2. Found in burley tobacco leaves.
Storage method
Store in an airtight container in a cool, dry place. Store away from oxidizing agents. refrigeration.
Synthesis method
1. Tobacco: BU, 26.
Purpose
None yet
