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Molecule
Allyl Acetate
CAS: 591-87-7 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-87-7
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
591-87-7
SMILES
C=CCOC(C)=O
InChI Key
FWZUNOYOVVKUNF-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
Names and Synonyms
- Allyl Acetate Synonym
- Acetic acid, 2-propen-1-yl ester Synonym
- Acetic acid, allyl ester Synonym
- Acetic acid, 2-propenyl ester Synonym
- Allyl alcohol, acetate Synonym
- Allyl acetate Synonym
- 3-Acetoxypropene Synonym
- 3-Acetoxy-1-propene Synonym
- 2-Propen-1-ol acetate Synonym
- NSC 7612 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.117 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9275 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_acetate | CAS Common Chemistry |
| Boiling Point | 103.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FWZUNOYOVVKUNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.7355 | RDKit |
| Molar Refractivity | 26.82999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 100.12 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
