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Molecule
Piperonyl Isobutyrate
CAS: 5461-08-5 · C12H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5461-08-5
- Molecular Formula
- C12H14O4
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
5461-08-5
SMILES
CC(C)C(=O)OCc1ccc2c(c1)OCO2
InChI Key
RQULTIASPCVEFO-UHFFFAOYSA-N
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
Names and Synonyms
- Piperonyl Isobutyrate Common Name
- Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester Synonym
- NSC 23947 Synonym
- Isobutyric acid, piperonyl ester Synonym
- Piperonyl isobutyrate Synonym
- 1,3-Benzodioxol-5-ylmethyl 2-methylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999995 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 |
| 44.76 Ų | RDKit | |
| LogP | 2.1144999999999996 | RDKit |
| 2.1145 | RDKit | |
| 1.91 | chempirical lib | |
| Molar Refractivity | 57.19900000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 222.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
