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Molecule
Piperonyl Acetate
CAS: 326-61-4 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 326-61-4
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
326-61-4
SMILES
CC(=O)OCc1ccc2c(c1)OCO2
InChI Key
PFWYHTORQZAGCA-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
Names and Synonyms
- Piperonyl Acetate Common Name
- 1,3-Benzodioxole-5-methanol, 5-acetate Synonym
- Piperonyl alcohol, acetate Synonym
- 1,3-Benzodioxole-5-methanol, acetate Synonym
- Heliotropyl acetate Synonym
- Piperonyl acetate Synonym
- 3,4-Methylenedioxybenzyl acetate Synonym
- NSC 406725 Synonym
- (2H-1,3-Benzodioxol-5-yl)methyl acetate Synonym
- 1,3-Benzodioxol-5-ylmethyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=CC=C2OCOC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFWYHTORQZAGCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | Piperonyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.4784 | RDKit |
| Molar Refractivity | 48.03500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
| Boiling Point | 150-151 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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MW = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
