isobutyl crotonate

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:589-66-2

mdl number:mfcd00036651

einecs number:209-658-5

rtecs number:none

brn number:none

pubchem number:24901702

physical property data

1. physical property data

1. density:0.89g/ml at 25 °c(lit.

2. boiling point (ºc,normal pressure):171°c0.1 mm hg(lit.)

3. refractive index:n20/d 1.428(lit.)

4. flash point (ºc):131°f

5. colorless liquid. it has a strong fruit aroma and jam flavor. soluble in ethanol, propylene glycol and most non-volatile oils, slightly soluble in water.

toxicological data

none yet

ecological data

none yet

molecular structure data

5. molecular property data:

1, molar refractive index:40.90

2, molar volume (cm³/mol):158.0

3, isotonic specific volume (90.2k):359.7

4, surface tension (dyne/cm):26.8

5、 polarizability (10^-24cm³):16.21

compute chemical data

4. computational chemistry data:

1. reference value for hydrophobic parameter calculation (xlogp):2.3

2. number of hydrogen bond donors:0

3. number of hydrogen bond acceptors:2

4. number of rotatable chemical bonds:4

5. topological molecular polar surface area (tpsa):26.3

6. number of heavy atoms:10

7, surface charge: 0

8. complexity:125

9. number of isotope atoms: 0

10. determine atomic configuration number of centers:0

11. uncertain atomic number of structural centers:0

12. determine the chemical bond configuration number of centers:1

13. uncertain chemical bonding number of structural centers:0

14, number of covalent bond units:1

properties and stability

none yet

storage method

none yet

synthesis method

production method:

by2-crenoic acid and isobutanol are esterified by heating in the presence of sulfuric acid.

purpose

purpose:

can be used to prepare apple, banana, and blueberry flavors.

resource:allhdi.com