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4-Methoxy-3-Buten-2-One
CAS: 4652-27-1 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4652-27-1
Molecular Formula:
C5H8O2
Molecular Mass:
100.12 g/mol
Names and Synonyms:
4-Methoxy-3-Buten-2-One
3-Buten-2-one, 4-methoxy-
4-Methoxy-3-buten-2-one
1-Methoxy-1-buten-3-one
NSC 66263
Identifiers:
SMILES:
COC=CC(C)=O
InChI:
InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3
Key Properties
Boiling Point
54-56 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.00 g/cm³
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 | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9973 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 54-56 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=COC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLLHEPHWWIDUSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-3-buten-2-one | 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 | RDKit |
