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Molecule
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 Mass
- 58.08 g/mol
Identifiers
CAS Registry Number
107-18-6
SMILES
C=CCO
InChI Key
XXROGKLTLUQVRX-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
Names and Synonyms
- Allyl Alcohol Common Name
- 2-Propen-1-ol Synonym
- Allyl alcohol Synonym
- Vinylcarbinol Synonym
- 1-Propen-3-ol Synonym
- 3-Hydroxypropene Synonym
- 2-Propenyl alcohol Synonym
- 2-Propenol Synonym
- Shell unkrauttod A Synonym
- Allylic alcohol Synonym
- 3-Hydroxy-1-propene Synonym
- 1-Hydroxy-2-propene Synonym
- NSC 6526 Synonym
- Prop-2-ene-1-ol Synonym
- Prop-2-en1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 58.08 g/mol | CAS Common Chemistry |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8540 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_alcohol | CAS Common Chemistry |
| Boiling Point | 97 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -129 °C | CAS Common Chemistry |
| Name | Allyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.1647 | RDKit |
| Molar Refractivity | 17.2828 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 58.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 58.08 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O.
