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Molecule
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
Identifiers
CAS Registry Number
149-29-1
SMILES
O=C1C=C2C(=CCOC2O)O1
InChI Key
ZRWPUFFVAOMMNM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
Names and Synonyms
- Patulin Synonym
- 4H-Furo[3,2-c]pyran-2(6H)-one, 4-hydroxy- Synonym
- Mycoin C Synonym
- Patuline Synonym
- Mycoin C3 Synonym
- Terinin Synonym
- DL-Patulin Synonym
- NSC 32951 Synonym
- NSC 8120 Synonym
- Expansin (antibiotic) Synonym
- Leucopin Synonym
- Gigantin Synonym
- Patulin Synonym
- 4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one Synonym
- Clairformin Synonym
- Clavacin Synonym
- Clavatin Synonym
- Claviformin Synonym
- Expansin Synonym
- Expansine Synonym
- Mycoin Synonym
- Penicidin Synonym
- Acetic acid, (2,4-dihydroxy-2H-pyran-3(6H)-ylidene)-, 3,4-lactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.12 g/mol | CAS Common Chemistry |
| 154.12099999999998 g/mol | RDKit | |
| 154.121 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 |
| 55.76 Ų | RDKit | |
| LogP | -0.2979000000000001 | RDKit |
| -0.2979 | RDKit | |
| Molar Refractivity | 34.2168 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 154.026608672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 154.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O4.
