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Molecule
Isopropenyl Acetate
CAS: 108-22-5 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-22-5
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
108-22-5
SMILES
C=C(C)OC(C)=O
InChI Key
HETCEOQFVDFGSY-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
Names and Synonyms
- Isopropenyl Acetate Common Name
- 1-Propen-2-ol, 2-acetate Synonym
- 1-Propen-2-ol, acetate Synonym
- Isopropenyl acetate Synonym
- Acetic acid isopropenyl ester Synonym
- 2-Acetoxypropene Synonym
- 2-Acetoxypropylene Synonym
- 1-Acetoxy-1-methylethylene Synonym
- 1-Methylvinyl acetate Synonym
- 2-Acetoxy-1-propene Synonym
- NSC 2197 Synonym
- NSC 8262 Synonym
- Prop-1-en-2-yl acetate 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 | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9090 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropenyl_acetate | CAS Common Chemistry |
| Boiling Point | 97 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HETCEOQFVDFGSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -92.9 °C | CAS Common Chemistry |
| Name | Isopropenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.0831 | RDKit |
| Molar Refractivity | 26.57999999999999 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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.
External Resources
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Quick conversion
MW = 100.12 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
