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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 Mass:
142.15 g/mol
Names and Synonyms:
4-(Acetyloxy)-2-Methyl-2-Butenal
2-Butenal, 4-(acetyloxy)-2-methyl-
Crotonaldehyde, 4-hydroxy-2-methyl-, acetate
4-(Acetyloxy)-2-methyl-2-butenal
1-Acetoxy-3-methyl-2-buten-4-al
3-Formylcrotyl acetate
4-Acetoxy-2-formyl-2-butene
4-Acetoxy-2-methylcrotonaldehyde
4-Acetoxy-2-methyl-2-butenal
3-Methyl-4-oxo-2-butenyl acetate
3-Formylbut-2-enyl acetate
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
Key Properties
Boiling Point
95-97 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
50-55 °C
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 | 142.15 g/mol | CAS Common Chemistry |
| 142.154 g/mol | RDKit | |
| 142.06299418 g/mol | RDKit | |
| Boiling Point | 95-97 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC(=CCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPDDKAJRWGPGSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-55 °C | CAS Common Chemistry |
| Name | 4-(Acetyloxy)-2-methyl-2-butenal | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.6947000000000001 | RDKit |
| Molar Refractivity | 36.454 | RDKit |
