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.
