Back to Search
Molecule
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 Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
495-76-1
SMILES
OCc1ccc2c(c1)OCO2
InChI Key
BHUIUXNAPJIDOG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
Names and Synonyms
- Piperonyl Alcohol Common Name
- 1,3-Benzodioxole-5-methanol Synonym
- Piperonyl alcohol Synonym
- 1-Hydroxymethyl-3,4-methylenedioxybenzene Synonym
- 3,4-Methylenedioxybenzyl alcohol Synonym
- 5-Hydroxymethyl-1,3-benzodioxole Synonym
- Piperonol Synonym
- 3,4-(Methylenedioxy)benzenemethanol Synonym
- 3,4-Methylenedioxyphenylmethanol Synonym
- Benzo[1,3]dioxol-5-ylmethanol Synonym
- NSC 26265 Synonym
- (Benzodioxol-5-yl)methanol Synonym
- Benzo[d][1,3]dioxol-5-ylmethanol Synonym
- Heliotropyl alcohol Synonym
- Benzo[d][1,3]dioxol-5-ylmethyl alcohol Synonym
- (1,3-Dioxaindan-5-yl)methanol Synonym
- 2H-1,3-Benzodioxol-5-ylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 g/mol | RDKit | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BHUIUXNAPJIDOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | Piperonyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 0.9076 | RDKit |
| 0.94 | chempirical lib | |
| Molar Refractivity | 38.487800000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 152.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
