Back to Search
Piperonyl Isobutyrate
CAS: 5461-08-5 | C12H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5461-08-5
Molecular Formula:
C12H14O4
Molecular Mass:
222.24 g/mol
Names and Synonyms:
Piperonyl Isobutyrate
Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester
NSC 23947
Isobutyric acid, piperonyl ester
Piperonyl isobutyrate
1,3-Benzodioxol-5-ylmethyl 2-methylpropanoate
Identifiers:
SMILES:
CC(C)C(=O)OCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999995 g/mol | RDKit | |
| 222.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=CC=C2OCOC2=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQULTIASPCVEFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperonyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 2.1144999999999996 | RDKit |
| Molar Refractivity | 57.19900000000004 | RDKit |
