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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 Mass:
58.08 g/mol
Names and Synonyms:
Allyl Alcohol
2-Propen-1-ol
Allyl alcohol
Vinylcarbinol
1-Propen-3-ol
3-Hydroxypropene
2-Propenyl alcohol
2-Propenol
Shell unkrauttod A
Allylic alcohol
3-Hydroxy-1-propene
1-Hydroxy-2-propene
NSC 6526
Prop-2-ene-1-ol
Prop-2-en1-ol
Identifiers:
SMILES:
C=CCO
InChI:
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
Key Properties
Boiling Point
97 °C
CAS Common Chemistry
Melting Point
-129 °C
CAS Common Chemistry
Density
0.85 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 58.08 g/mol | CAS Common Chemistry |
| 58.041864812 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8540 g/cm3 @ Temp: 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 | RDKit |
