Isobutyl Benzoate Isobutyl Benzoate

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:120-50-3

MDL number:MFCD00048344

EINECS number:204-401-3

RTECS number:DH4185000

BRN number:2045961

PubChem number:24851706

Physical property data

Boiling point (ºC): 242

Relative density (20℃, 4℃): 0.999⁰

Refractive index at room temperature (n ²⁰): 1.4934

Refractive index at room temperature (n²⁵): 1.4915^25.5

Toxicological data

1. Acute toxicity: Rat oral LD50: 5600mg/kg

Mouse oral LD50: 4800mg/kg

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 51.88

2. Molar volume (cm³/mol): 177.2

3. Isotonic specific volume (90.2K): 4268.8

4. Surface tension (dyne/cm): 34.2

5. Polarizability (10^-24cm³): 20.56

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 26.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 158

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 Number: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

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Synthesis method

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Purpose

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