Isobutyl crotonate

Isobutyl crotonate structural formula

Isobutyl crotonate structural formula

Structural formula

Business number 060C
Molecular formula C8H14O
Molecular weight 142.2


Isobutyl trans-2-butenoate,


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.



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

BDMAEE:Bis (2-Dimethylaminoethyl) Ether

CAS NO:3033-62-3

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