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Piperonyl Butoxide
CAS: 51-03-6 | C19H30O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-03-6
Molecular Formula:
C19H30O5
Molecular Mass:
338.44 g/mol
Names and Synonyms:
Piperonyl Butoxide
1,3-Benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl-
Toluene, α-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyl-
5-[[2-(2-Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole
ENT 14,250
Butocide
α-[2-(2-Butoxyethoxy)ethoxy]-4,5-methylenedioxy-2-propyltoluene
α-[2-(2-n-Butoxyethoxy)-ethoxy]-4,5-methylenedioxy-2-propyltoluene
Butyl carbitol 6-propylpiperonyl ether
6-Propylpiperonyl butyl diethylene glycol ether
Piperonyl butoxide
Butacide
Butoxide
Butoxide (synergist)
Incite
PBO
NSC 8401
Buticide
Piperonyl
Zengxiaomi
Identifiers:
SMILES:
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
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
Key Properties
Boiling Point
180 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 338.44 g/mol | CAS Common Chemistry |
| 338.44400000000013 g/mol | RDKit | |
| 338.2093240599999 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piperonyl_butoxide | CAS Common Chemistry |
| Boiling Point | 180 °C @ Press: 1 Torr | 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 |
| LogP | 3.7177000000000024 | RDKit |
| Molar Refractivity | 92.76200000000007 | RDKit |
