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Molecule
Olivetolic Acid
CAS: 491-72-5 · C12H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 491-72-5
- Molecular Formula
- C12H16O4
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
491-72-5
SMILES
CCCCCc1cc(O)cc(O)c1C(=O)O
InChI Key
SXFKFRRXJUJGSS-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
Names and Synonyms
- Olivetolic Acid Common Name
- Benzoic acid, 2,4-dihydroxy-6-pentyl- Synonym
- β-Resorcylic acid, 6-pentyl- Synonym
- 2,4-Dihydroxy-6-pentylbenzoic acid Synonym
- Olivetolcarboxylic acid Synonym
- Allazetolcarboxylic acid Synonym
- Olivetolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Olivetolic acid | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.256 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Olivetolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C(O)=CC(O)=CC1CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SXFKFRRXJUJGSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 2.528700000000001 | RDKit |
| 2.5287 | RDKit | |
| Molar Refractivity | 59.95990000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 224.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O4.
