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Olivetolic Acid
CAS: 491-72-5 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491-72-5
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Olivetolic Acid
Benzoic acid, 2,4-dihydroxy-6-pentyl-
β-Resorcylic acid, 6-pentyl-
2,4-Dihydroxy-6-pentylbenzoic acid
Olivetolcarboxylic acid
Allazetolcarboxylic acid
Olivetolic acid
Identifiers:
SMILES:
CCCCCc1cc(O)cc(O)c1C(=O)O
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)
Key Properties
Melting Point
143 °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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.104858992 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 |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Olivetolic acid | 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 |
| Molar Refractivity | 59.95990000000003 | RDKit |
