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1,4-Pentadien-3-Ol
CAS: 922-65-6 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
922-65-6
Molecular Formula:
C5H8O
Molecular Mass:
84.12 g/mol
Names and Synonyms:
1,4-Pentadien-3-Ol
1,4-Pentadien-3-ol
Divinylcarbinol
Diethenylmethyl alcohol
3-Hydroxy-1,4-pentadiene
Divinylmethanol
Identifiers:
SMILES:
C=CC(O)C=C
InChI:
InChI=1S/C5H8O/c1-3-5(6)4-2/h3-6H,1-2H2
Key Properties
Boiling Point
115.5 °C
CAS Common Chemistry
Density
0.86 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 | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| 84.057514876 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8648 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 115.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-3-5(6)4-2/h3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ICMWSAALRSINTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Pentadien-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.7192999999999998 | RDKit |
| Molar Refractivity | 26.40079999999999 | RDKit |
