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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 Weight:
86.134 g/mol
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
Identifiers:
SMILES:
C=CC(O)CC
InChI:
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 86.13 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| cas-boiling-point | 115 °C None | Legacy Database |
| cas-canonical-smile | OC(C=C)CC None | Legacy Database |
| cas-density | 0.839 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VHVMXWZXFBOANQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 155 °C None | Legacy Database |
| cas-name | 1-Penten-3-ol None | Legacy Database |
| LogP | 0.9433 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.494799999999987 | RDKit |