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Piperonyl Alcohol
CAS: 495-76-1 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
495-76-1
Molecular Formula:
C8H8O3
Molecular Weight:
152.14899999999997 g/mol
Names and Synonyms:
Piperonyl Alcohol
2H-1,3-Benzodioxol-5-ylmethanol
(1,3-Dioxaindan-5-yl)methanol
Benzo[d][1,3]dioxol-5-ylmethyl alcohol
Heliotropyl alcohol
Benzo[d][1,3]dioxol-5-ylmethanol
(Benzodioxol-5-yl)methanol
NSC 26265
Benzo[1,3]dioxol-5-ylmethanol
3,4-Methylenedioxyphenylmethanol
3,4-(Methylenedioxy)benzenemethanol
Piperonol
5-Hydroxymethyl-1,3-benzodioxole
3,4-Methylenedioxybenzyl alcohol
1-Hydroxymethyl-3,4-methylenedioxybenzene
Piperonyl alcohol
1,3-Benzodioxole-5-methanol
Identifiers:
SMILES:
OCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 157 °C | Legacy Database | |
| cas-canonical-smile | OCC1=CC=C2OCOC2=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=BHUIUXNAPJIDOG-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 58 °C | Legacy Database | |
| cas-name | Piperonyl alcohol | Legacy Database | |
| LogP | 0.9076 | RDKit | |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 38.69 Ų | RDKit |
| Molar | Molar Refractivity | 38.487800000000014 | RDKit |
