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Molecule
Piperonyl Butoxide
CAS: 51-03-6 · C19H30O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-03-6
- Molecular Formula
- C19H30O5
- Molecular Mass
- 338.44 g/mol
Identifiers
CAS Registry Number
51-03-6
SMILES
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
InChI Key
FIPWRIJSWJWJAI-UHFFFAOYSA-N
InChI
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
Names and Synonyms
- Piperonyl Butoxide Synonym
- 1,3-Benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl- Synonym
- Toluene, α-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyl- Synonym
- 5-[[2-(2-Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole Synonym
- ENT 14,250 Synonym
- Butocide Synonym
- α-[2-(2-Butoxyethoxy)ethoxy]-4,5-methylenedioxy-2-propyltoluene Synonym
- α-[2-(2-n-Butoxyethoxy)-ethoxy]-4,5-methylenedioxy-2-propyltoluene Synonym
- Butyl carbitol 6-propylpiperonyl ether Synonym
- 6-Propylpiperonyl butyl diethylene glycol ether Synonym
- Piperonyl butoxide Synonym
- Butacide Synonym
- Butoxide Synonym
- Butoxide (synergist) Synonym
- Incite Synonym
- PBO Synonym
- NSC 8401 Synonym
- Buticide Synonym
- Piperonyl Synonym
- Zengxiaomi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.44 g/mol | CAS Common Chemistry |
| 338.44400000000013 g/mol | RDKit | |
| 338.444 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piperonyl_butoxide | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=C(C(=CC2OC1)CCC)COCCOCCOCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIPWRIJSWJWJAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Piperonyl butoxide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.150000000000006 Ų | RDKit |
| 46.15 Ų | RDKit | |
| LogP | 3.7177000000000024 | RDKit |
| 3.7177 | RDKit | |
| Molar Refractivity | 92.76200000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 338.2093240599999 g/mol | RDKit |
| Boiling Point | 180 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| 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.
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MW = 338.44 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H30O5.
