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Dehydroacetic Acid
CAS: 520-45-6 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
520-45-6
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
Dehydroacetic Acid
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-
3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione
Acetic acid, dehydro-
Dehydroacetic acid
DHAA
DHS
4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, δ-lactone
3-Acetyl-6-methyldihydropyrandione-2,4
Dehydracetic acid
3-Acetyl-6-methylpyran-2,4(3H)-dione
3-Acetyl-6-methyl-1-oxacyclohex-5-ene-2,4-dione
Biocide 470F
NSC 8770
Geogard 111A
3-Acetyl-6-methyl-3,4-dihydro-2H-pyran-2,4-dione
3-Acetyl-6-methyl-pyran-2,4-dione
3-Acetyl-6-methylpyran-2,4-dione
Identifiers:
SMILES:
CC(=O)C1C(=O)C=C(C)OC1=O
InChI:
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
Key Properties
Boiling Point
269.9 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
109 °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 | 168.15 g/mol | CAS Common Chemistry |
| 168.14799999999997 g/mol | RDKit | |
| 168.042258736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dehydroacetic_acid | CAS Common Chemistry |
| Boiling Point | 269.9 °C @ Press: 760 Torr | 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 |
| Dehydroacetic acid | 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 |
| LogP | 0.22130000000000005 | RDKit |
| Molar Refractivity | 39.02700000000001 | RDKit |
