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4-Methylumbelliferyl Oleate
CAS: 18323-58-5 | C28H40O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18323-58-5
Molecular Formula:
C28H40O4
Molecular Mass:
440.62 g/mol
Names and Synonyms:
4-Methylumbelliferyl Oleate
9-Octadecenoic acid (9Z)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
Oleic acid, ester with 7-hydroxy-4-methylcoumarin
9-Octadecenoic acid (Z)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
Coumarin, 7-hydroxy-4-methyl-, oleate
Oleoyl 4-methylumbelliferone
4-Methylumbelliferone oleate
4-Methylumbelliferyl oleate
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChI:
InChI=1S/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h10-11,19-22H,3-9,12-18H2,1-2H3/b11-10-
Key Properties
Melting Point
59-61 °C @ Solvent: Ethanol
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 | 440.62 g/mol | CAS Common Chemistry |
| 440.62400000000014 g/mol | RDKit | |
| 440.29265975999994 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC(=O)CCCCCCCC=CCCCCCCCC)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h10-11,19-22H,3-9,12-18H2,1-2H3/b11-10- | CAS Common Chemistry |
| InChI Key | InChIKey=NKQFKJYKCVDLPT-KHPPLWFESA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl oleate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.510000000000005 Ų | RDKit |
| LogP | 8.044320000000008 | RDKit |
| Molar Refractivity | 132.30800000000002 | RDKit |
