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Molecule
Methyl Olivetolate
CAS: 58016-28-7 · C13H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58016-28-7
- Molecular Formula
- C13H18O4
- Molecular Mass
- 238.28 g/mol
Identifiers
CAS Registry Number
58016-28-7
SMILES
CCCCCc1cc(O)cc(O)c1C(=O)OC
InChI Key
RQGAOBDPFOADCM-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h7-8,14-15H,3-6H2,1-2H3
Names and Synonyms
- Methyl Olivetolate Common Name
- Benzoic acid, 2,4-dihydroxy-6-pentyl-, methyl ester Synonym
- Olivetolcarboxylic acid, methyl ether Synonym
- Methyl 2,4-dihydroxy-6-pentylbenzoate Synonym
- Methyl olivetolate Synonym
- (6-Pentyl-2,4-dihydroxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.28 g/mol | CAS Common Chemistry |
| 238.28299999999996 g/mol | RDKit | |
| 238.283 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C(O)=CC(O)=CC1CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h7-8,14-15H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQGAOBDPFOADCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Methyl olivetolate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 2.6171000000000015 | RDKit |
| 2.6171 | RDKit | |
| 2.54 | chempirical lib | |
| Molar Refractivity | 64.34010000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 238.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 238.28 g/mol. Edit any field — others recompute live.
