structural formula
| business number | 02cu |
|---|---|
| molecular formula | c8h16o2 |
| molecular weight | 144.21 |
| label |
butyl-2-methylpropionate, 2-methylbutylpropionate, n-butyl isobutyrate, (ch3)2chco2(ch2)3ch3, n-butyl isobutyrate, n-butyl 2-methylpropanoate, 2-methyl-propanoic acid ester, 2-methylpropanoic acidbutylester, butyl ester of 2-methylpropanoic acid, butyl isobutanoate, butylisobutanoate, isobutyric acid, butyl ester, flavors and fragrances |
numbering system
cas number:97-87-0
mdl number:mfcd00028773
einecs number:202-614-6
rtecs number:ua2466945
brn number:none
pubchem number:24900902
physical property data
1. properties: colorless liquid with a strong fruity aroma like fresh apple and pineapple.
2. density (g/ml, 25℃): 0.862
3. relative density (20℃, 4℃): 0.8618
4. relative density (25℃, 4℃): 0.798487.5
5. boiling point (ºc, normal pressure): 155-156
6. refractive index at room temperature (n20): 1.4025
7. refractive index: 1.401
8. flash point (ºc): 45
9 . specific rotation (º): undetermined
10. autoignition point or ignition temperature (ºc): undetermined
11. vapor pressure (mmhg, ºc): undetermined
12. saturated vapor pressure (kpa, ºc): undetermined
13. heat of combustion (kj/mol): undetermined
14. critical temperature (ºc): undetermined
15. critical pressure (kpa): undetermined
16. log value of oil-water (octanol/water) partition coefficient: undetermined
17. explosion upper limit (%, v/v): undetermined
18. explosion lower limit (%, v/v): undetermined
19. solubility : miscible in ethanol, ether and most non-volatile oils, insoluble in propylene glycol, glycerol and water.
toxicological data
rat acute oralld50, rabbit transdermalld50 are all > 5g/kg. in the closing condition�, the product was applied on rabbit skin and no irritation was found after 1 day. a two-day closed skin contact test was conducted on humans with 4% petroleum jelly and no irritation was found.
ecological data
none
molecular structure data
1. molar refractive index: 40.84
2. molar volume (cm3/mol): 164.4
3. isotonic specific volume (90.2k ): 372.5
4. surface tension (dyne/cm): 26.3
5. polarizability (10-24cm3): 16.19
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): 2.4
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: 10
8. surface charge: 0
9. complexity: 97.4
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
1.produced by catalysis of isobutyric acid and n-butanol in the presence of concentrated sulfuric acid.
purpose
mainly used for preparing pineapple, apple and berry type flavors. it is used as a modifier for top fragrance in daily chemical fragrances.
extended-reading:https://www.bdmaee.net/niax-c-41-liquid-tertiary-amine-catalyst-/extended-reading:https://www.newtopchem.com/archives/44621extended-reading:https://www.bdmaee.net/u-cat-1102-catalyst-cas135176-05-4-sanyo-japan/extended-reading:https://www.bdmaee.net/22-dimorpholinodiethylether-3/extended-reading:https://www.bdmaee.net/author/newtopchem/extended-reading:https://www.bdmaee.net/niax-b-26-delayed-foaming-tertiary-amine-catalyst-/extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/33-5.jpgextended-reading:https://www.bdmaee.net/niax-lc-5630-thermosensitive-catalyst-/extended-reading:https://www.bdmaee.net/bis3-dimethylaminopropylamino-2-propanol-2/extended-reading:https://www.bdmaee.net/wp-content/uploads/2022/08/-37-low-odor-polyurethane-rigid-foam-catalyst-polyurethane-rigid-foam-catalyst.pdf
