Isobutyl isovalerate
Structural formula
| Business number | 0609 |
|---|---|
| Molecular formula | C9H18O2 |
| Molecular weight | 158.24 |
| label |
3-Methylbutyrate-2-methylpropyl ester, 2-Methylpropyl 3-methylbutanoate, (CH3)2CHCH2COOCH2CH(CH3)2 |
Numbering system
CAS number:589-59-3
MDL number:MFCD00048349
EINECS number:209-653-8
RTECS number:NY1506000
BRN number:1702649
PubChem number:24881755
Physical property data
1. Physical property data
1. Density: 0.853g/mL at 25 °C (lit.
2. Refractive index: n20 /D 1.4057(lit.)
3. Boiling point (ºC): 171.4
4. Relative density (20℃, 4℃): 0.8736
5 . Critical temperature (ºC): 347.85
Toxicological data
None
Ecological data
None
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 45.43
2. Molar volume (cm3/mol): 181.3
3. Isotonic specific volume (90.2K): 409.7
4. Surface tension (dyne/cm): 26.0
5. Polarizability (10-24cm3): 18.01
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.7
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 5
5. Number of tautomers: none
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 117
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: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None