Back to Search
Methyl Olivetolate
CAS: 58016-28-7 | C13H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58016-28-7
Molecular Formula:
C13H18O4
Molecular Mass:
238.28 g/mol
Names and Synonyms:
Methyl Olivetolate
Benzoic acid, 2,4-dihydroxy-6-pentyl-, methyl ester
Olivetolcarboxylic acid, methyl ether
Methyl 2,4-dihydroxy-6-pentylbenzoate
Methyl olivetolate
(6-Pentyl-2,4-dihydroxybenzoic acid methyl ester
Identifiers:
SMILES:
CCCCCc1cc(O)cc(O)c1C(=O)OC
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
Key Properties
Melting Point
105-106 °C @ Solvent: Benzene
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 | 238.28 g/mol | CAS Common Chemistry |
| 238.28299999999996 g/mol | RDKit | |
| 238.120509056 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 |
| Molar Refractivity | 64.34010000000004 | RDKit |
