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Allyl Alcohol
CAS: 107-18-6 | C3H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-18-6
Molecular Formula:
C3H6O
Molecular Weight:
58.08 g/mol
Names and Synonyms:
Allyl Alcohol
Common Name
Prop-2-en1-ol
Synonym
Prop-2-ene-1-ol
Synonym
NSC 6526
Synonym
1-Hydroxy-2-propene
Synonym
3-Hydroxy-1-propene
Synonym
Allylic alcohol
Synonym
Shell unkrauttod A
Synonym
2-Propenol
Synonym
2-Propenyl alcohol
Synonym
3-Hydroxypropene
Synonym
1-Propen-3-ol
Synonym
Vinylcarbinol
Synonym
Allyl alcohol
Synonym
2-Propen-1-ol
Synonym
Identifiers:
SMILES:
C=CCO
InChI:
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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60
40
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 58.08 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 58.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.1647 | RDKit |
| wikipedia-name | Allyl alcohol None | Legacy Database |
| molecular_mass | 58.08 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allyl_alcohol None | Legacy Database |
| cas-boiling-point | 97 °C None | Legacy Database |
| cas-canonical-smile | OCC=C None | Legacy Database |
| cas-density | 0.8540 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -129 °C None | Legacy Database |
| cas-name | Allyl alcohol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.2828 | RDKit |