2-Methyl-3-buten-2-ol 2-Methyl-3-buten-2-ol

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:115-18-4

MDL number:MFCD00004470

EINECS number:204-068-4

RTECS number:EM9472000

BRN number:1698263

PubChem number:24848295

Physical property data

1. Properties: colorless liquid

2. Density (g/mL, 20℃): 0.824

3. Relative density (20℃, 4℃): 0.824

4. Melting point (ºC): -41

5. Boiling point (ºC, normal pressure): 98

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index (n20/D): 1.4160

8. Flash point (ºC): 13

9. Specific rotation (ºC): Not determined

10. Autoignition point or ignition temperature (ºC): 380

11. Vapor pressure (mmHg, 38ºC): Not determined Determined

12. Saturated vapor pressure (kPa, ºC):

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): 9.4

18. Explosion lower limit (%, V/V): 1.5

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Oral LD5O in rats: 1074mg/kg

Inhalation LC5O in mice: 2300mg/m3

Inhalation LC5O in rats: >21200mg/m3/4H

Ecological data

Slightly hazardous to water.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 26.43

2. Molar volume (cm³/mol): 103.7

3. Isotonic specific volume (90.2K): 231.9

4. Surface tension (dyne/cm): 24.9

5. Polarizability (10^-24cm³��：10.48

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

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: 55

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

Avoid contact with oxidants and heat.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Protect from direct sunlight. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with corresponding varieties and quantities of fire-fighting equipment and explosion-proof facilities. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Mainly used to produce vitamin E, vitamin K1, vitamin A, etc.