3-Methyl-3-pentanol 3-Methyl-3-pentanol

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:77-74-7

MDL number:MFCD00004483

EINECS number:201-053-4

RTECS number:SA7450000

BRN number:1731456

PubChem number:24885795

Physical property data

1. Properties: colorless liquid

2. Density (g/mL, 25/4℃): 0.8281

3. Relative density (25℃, 4℃) :0.8238

4. Melting point (ºC): -23.6°C

5. Boiling point (ºC, normal pressure): 123.4°C

6. Normal temperature Refractive index (n²⁰): 1.4186

7. Refractive index: 1.4186

8. Flash point (ºC): 46°C

9. Specific optical rotation (º): 22° (c=8,6N HCl)

10. Refractive index at room temperature (n²⁵): 1.4163

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/ mol): Uncertain

14. Critical temperature (ºC): 302.45

15. Critical pressure (MPa): 3.52

16. Oil and water (octanol /water) distribution coefficient: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

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

19. Solubility: Insoluble in water, miscible in alcohol, ether, etc.

Toxicological data

1. Acute toxicity

Rat caliber LD50: 710mg/kg; mouse caliber LD50: 750mg/kg;

Mouse subcutaneous LD50: 1100mg/kg;

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Ecological data

None yet

Molecular structure data

1. Molar refractive index: 31.34

2. Molar volume (cm³/mol): 125.1

3. Isotonic specific volume (90.2K ): 282.6

4. Surface tension (dyne/cm): 26.0

5. Polarizability (10^-24cm³): 12.42

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

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 :7

8. Surface charge: 0

9. Complexity: 46.1

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

None yet

Storage method

Store in a sealed container at room temperature.

Synthesis method

None yet

Purpose

Used as a solvent and also used in organic synthesis