isobutyl crotonate
structural formula
| business number | 060c |
|---|---|
| molecular formula | c8h14o |
| molecular weight | 142.2 |
| label |
2-isobutylbutenoate, isobutyl trans-2-butenoate, ch3ch=chco2ch2ch(ch3)2 |
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.
