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Piperonyl Acetate
CAS: 326-61-4 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
326-61-4
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Piperonyl Acetate
1,3-Benzodioxole-5-methanol, 5-acetate
Piperonyl alcohol, acetate
1,3-Benzodioxole-5-methanol, acetate
Heliotropyl acetate
Piperonyl acetate
3,4-Methylenedioxybenzyl acetate
NSC 406725
(2H-1,3-Benzodioxol-5-yl)methyl acetate
1,3-Benzodioxol-5-ylmethyl acetate
Identifiers:
SMILES:
CC(=O)OCc1ccc2c(c1)OCO2
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
Key Properties
Boiling Point
150-151 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
58 °C
CAS Common Chemistry
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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Boiling Point | 150-151 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.4784 | RDKit |
| Molar Refractivity | 48.03500000000003 | RDKit |
