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Molecule
1-Penten-3-Ol
CAS: 616-25-1 · C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 616-25-1
- Molecular Formula
- C5H10O
- Molecular Mass
- 86.13 g/mol
Identifiers
CAS Registry Number
616-25-1
SMILES
C=CC(O)CC
InChI Key
VHVMXWZXFBOANQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
Names and Synonyms
- 1-Penten-3-Ol Synonym
- 1-Penten-3-ol Synonym
- Ethyl vinyl carbinol Synonym
- α-Ethylallyl alcohol Synonym
- 1-Ethylallyl alcohol Synonym
- 3-Hydroxy-1-pentene Synonym
- (±)-1-Penten-3-ol Synonym
- NSC 65446 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.13 g/mol | CAS Common Chemistry |
| 86.134 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.839 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHVMXWZXFBOANQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 1-Penten-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 | 0.9433 | RDKit |
| Molar Refractivity | 26.494799999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 86.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 86.13 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O.
