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Molecule
1-(Acetyloxy)-2-Propanone
CAS: 592-20-1 · C5H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 592-20-1
- Molecular Formula
- C5H8O3
- Molecular Mass
- 116.12 g/mol
Identifiers
CAS Registry Number
592-20-1
SMILES
CC(=O)COC(C)=O
InChI Key
DBERHVIZRVGDFO-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
Names and Synonyms
- 1-(Acetyloxy)-2-Propanone Synonym
- 2-Propanone, 1-(acetyloxy)- Synonym
- 2-Propanone, 1-hydroxy-, acetate Synonym
- 2-Propanone, hydroxy-, acetate Synonym
- 1-(Acetyloxy)-2-propanone Synonym
- O-Acetylacetol Synonym
- Acetol acetate Synonym
- Acetoxypropanone Synonym
- 1-Hydroxy-2-propanone acetate Synonym
- Acetoxyacetone Synonym
- Acetonyl acetate Synonym
- Acetylmethyl acetate Synonym
- 1-Acetoxyacetone Synonym
- 2-Oxopropyl acetate Synonym
- 1-Acetoxy-2-propanone Synonym
- Acetic acid acetonyl ester Synonym
- 1-(Acetyloxy)propan-2-one Synonym
- NSC 2298 Synonym
- NSC 7614 Synonym
- Acetyloxyacetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 74.0-75.5 °C | CAS Common Chemistry |
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.11599999999999 g/mol | RDKit | |
| 116.116 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0757 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBERHVIZRVGDFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Acetyloxy)-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.13850000000000007 | RDKit |
| 0.1385 | RDKit | |
| Molar Refractivity | 27.313999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 116.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 116.12 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O3.
