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Molecule
Allyl Propionate
CAS: 2408-20-0 · C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2408-20-0
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
2408-20-0
SMILES
C=CCOC(=O)CC
InChI Key
XRFWKHVQMACVTA-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
Names and Synonyms
- Allyl Propionate Synonym
- Propanoic acid, 2-propen-1-yl ester Synonym
- Propionic acid, allyl ester Synonym
- Propanoic acid, 2-propenyl ester Synonym
- Allyl propionate Synonym
- 2-Propenyl propanoate Synonym
- Allyl propanoate Synonym
- NSC 7620 Synonym
- Propanoic acid 2-propen-1-yl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9245 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 124 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRFWKHVQMACVTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1256 | RDKit |
| Molar Refractivity | 31.44699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.06807956 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 = 114.14 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
