3-Hydroxy-3-methylbutyric acid

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: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 _(n²⁰_D): 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