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4-(Acetyloxy)-2-Methyl-2-Butenal
CAS: 14918-80-0 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14918-80-0
Molecular Formula:
C7H10O3
Molecular Weight:
142.154 g/mol
Names and Synonyms:
4-(Acetyloxy)-2-Methyl-2-Butenal
3-Formylbut-2-enyl acetate
3-Methyl-4-oxo-2-butenyl acetate
4-Acetoxy-2-methyl-2-butenal
4-Acetoxy-2-methylcrotonaldehyde
4-Acetoxy-2-formyl-2-butene
3-Formylcrotyl acetate
1-Acetoxy-3-methyl-2-buten-4-al
4-(Acetyloxy)-2-methyl-2-butenal
Crotonaldehyde, 4-hydroxy-2-methyl-, acetate
2-Butenal, 4-(acetyloxy)-2-methyl-
Identifiers:
SMILES:
CC(=O)OCC=C(C)C=O
InChI:
InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.154 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6947000000000001 | RDKit |
| molecular_mass | 142.15 g/mol | Legacy Database |
| cas-boiling-point | 95-97 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=CC(=CCOC(=O)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LPDDKAJRWGPGSI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50-55 °C None | Legacy Database |
| cas-name | 4-(Acetyloxy)-2-methyl-2-butenal None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.454 | RDKit |
