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Molecule
Dehydroacetic Acid
CAS: 520-45-6 · C8H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 520-45-6
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
520-45-6
SMILES
CC(=O)C1C(=O)C=C(C)OC1=O
InChI Key
PGRHXDWITVMQBC-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
Names and Synonyms
- Dehydroacetic Acid Common Name
- 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl- Synonym
- 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione Synonym
- Acetic acid, dehydro- Synonym
- Dehydroacetic acid Synonym
- DHAA Synonym
- DHS Synonym
- 4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, δ-lactone Synonym
- 3-Acetyl-6-methyldihydropyrandione-2,4 Synonym
- Dehydracetic acid Synonym
- 3-Acetyl-6-methylpyran-2,4(3H)-dione Synonym
- 3-Acetyl-6-methyl-1-oxacyclohex-5-ene-2,4-dione Synonym
- Biocide 470F Synonym
- NSC 8770 Synonym
- Geogard 111A Synonym
- 3-Acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione Synonym
- 3-Acetyl-6-methyl-pyran-2,4-dione Synonym
- 3-Acetyl-6-methylpyran-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.14799999999997 g/mol | RDKit | |
| 168.148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dehydroacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=CC(=O)C1C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGRHXDWITVMQBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 0.22130000000000005 | RDKit |
| 0.2213 | RDKit | |
| Molar Refractivity | 39.02700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 168.042258736 g/mol | RDKit |
| Boiling Point | 269.9 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
External Resources
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MW = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
