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Patulin
CAS: 149-29-1 | C7H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149-29-1
Molecular Formula:
C7H6O4
Molecular Mass:
154.12 g/mol
Names and Synonyms:
Patulin
4H-Furo[3,2-c]pyran-2(6H)-one, 4-hydroxy-
Mycoin C
Patuline
Mycoin C3
Terinin
DL-Patulin
NSC 32951
NSC 8120
Expansin (antibiotic)
Leucopin
Gigantin
Patulin
4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one
Clairformin
Clavacin
Clavatin
Claviformin
Expansin
Expansine
Mycoin
Penicidin
Acetic acid, (2,4-dihydroxy-2H-pyran-3(6H)-ylidene)-, 3,4-lactone
Identifiers:
SMILES:
O=C1C=C2C(=CCOC2O)O1
InChI:
InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
Key Properties
Melting Point
111.0 °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 | 154.12 g/mol | CAS Common Chemistry |
| 154.12099999999998 g/mol | RDKit | |
| 154.026608672 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Patulin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CCOC(O)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRWPUFFVAOMMNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111.0 °C | CAS Common Chemistry |
| Name | Patulin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | -0.2979000000000001 | RDKit |
| Molar Refractivity | 34.2168 | RDKit |
