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Molecule
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
Identifiers
CAS Registry Number
4652-27-1
SMILES
COC=CC(C)=O
InChI Key
VLLHEPHWWIDUSS-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3
Names and Synonyms
- 4-Methoxy-3-Buten-2-One Systematic Name
- 3-Buten-2-one, 4-methoxy- Synonym
- 4-Methoxy-3-buten-2-one Synonym
- 1-Methoxy-1-buten-3-one Synonym
- NSC 66263 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9973 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
| Boiling Point | 54-56 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 100.12 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
