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Molecule
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
Identifiers
CAS Registry Number
922-65-6
SMILES
C=CC(O)C=C
InChI Key
ICMWSAALRSINTC-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-3-5(6)4-2/h3-6H,1-2H2
Names and Synonyms
- 1,4-Pentadien-3-Ol Synonym
- 1,4-Pentadien-3-ol Synonym
- Divinylcarbinol Synonym
- Diethenylmethyl alcohol Synonym
- 3-Hydroxy-1,4-pentadiene Synonym
- Divinylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8648 g/cm3 @ 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 |
| 0.7193 | RDKit | |
| Molar Refractivity | 26.40079999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 84.12 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
