2-Methyl-3-buten-2-ol 2-Methyl-3-buten-2-ol
Structural formula
| Business number | 037N |
|---|---|
| Molecular formula | C5H10O |
| Molecular weight | 86.13 |
| label |
2-methylbutenol, 2-Methyl-3-butanol, 1,1-Dimethylallyl alcohol, 3-Hydroxy-3-methyl-1-butene, 3-Methyl-1-buten-3-ol, 2-Hydroxy-2-methyl-3-butyne, 1,1-Dimethylallyl alcohol, vitamins |
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.