(±)-2-methyl-1-butanol

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:137-32-6

MDL number:MFCD00004743

EINECS number:205-289-9

RTECS number:EL5250000

BRN number:1718810

PubChem number:24884168

Physical property data

1. Properties: colorless and transparent liquid with special odor.

2. Boiling point (ºC, 101.3kPa): 130

3. Solubility parameter (J·cm^-3)^0.5

sup>：22.274

4. Relative density (g/mL, 20/4ºC): 0.815

5. Relative density (25℃, 4℃): 0.8150

6. Refractive index (n20ºC): 1.4107

7. Viscosity (mPa·s, 20ºC): 5.09

8. Flash point (ºC, opening): 43

9. Heat of evaporation (KJ/kg, b.p.): 472

10. Vapor pressure (kPa, 65.7ºC): 6.67

11. Solubility (% , water, 20ºC): 2.2

12. Body expansion coefficient (K^-1, 20ºC): 0.00078

13. Solubility: slightly soluble in Water is miscible with alcohol and ether.

14. Refractive index at room temperature (n²⁵): 1.4086

15. Critical temperature (ºC): 302.25

16. Critical pressure (MPa): 3.94

17. Eccentricity factor: 0.678

18. van der Waals area (cm²·mol^-1 ): 8.970×10⁹

19. van der Waals volume (cm³·mol^-1): 62.620

20. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): 3379.8

21. Gas phase standard claimed heat ( Enthalpy) (kJ·mol^-1): -302.5

22. Liquid phase standard heat of combustion (enthalpy) (kJ·mol^-1) : -3325.95

23. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -356.60

24. Liquid phase standard heat Melt (J·mol^-1·K^-1): 226.7

Toxicological data

1. Skin/eye irritation dataRabbit skin contact: 8193ug/24H mild reaction

2. Acute toxicity data: Rat oral LD50: 1mg/kg; rat abdominal LDLo: 1900mg/kg

Rabbit skin LD50: 3540uL/kg; amphibian-frog parenteral LDLo: 2448mg/kg

3. It is of low toxicity. It has a strong irritating effect on the eyes and a weak irritating effect on the skin, but it can be absorbed by the skin.

Ecological data

None

Molecular structure data

1. Molar refractive index: 26.70

2. Molar volume (cm³/mol): 108.9

3. Isotonic specific volume (90.2K): 245.1

4. Surface tension (3.0 dyne/cm): 25.6

5. Polarizability (0.5 10^-24cm³): 10.58

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 27.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Found in burley tobacco leaves.

Storage method

None

Synthesis method

1. It exists in fusel oil and has left-handedness. High-purity dl-2-methylbutanol can be separated from fusel oil using a high-efficiency fractionation tower. To remove the water in 2-methylbutanol, calcium oxide can be refluxed and then fractionated, and the distillate can be refluxed with magnesium and then fractionated.

2. Tobacco: BU, 56; FC, 40.

Purpose

This product is a useful synthetic raw material. In addition to being used as a solvent, it is also used to introduce rotary pentyl groups in organic synthesis.