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Molecule
4-Methylumbelliferyl Oleate
CAS: 18323-58-5 · C28H40O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18323-58-5
- Molecular Formula
- C28H40O4
- Molecular Mass
- 440.62 g/mol
Identifiers
CAS Registry Number
18323-58-5
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChI Key
NKQFKJYKCVDLPT-KHPPLWFESA-N
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-
Names and Synonyms
- 4-Methylumbelliferyl Oleate Systematic Name
- 9-Octadecenoic acid (9Z)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester Synonym
- Oleic acid, ester with 7-hydroxy-4-methylcoumarin Synonym
- 9-Octadecenoic acid (Z)-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester Synonym
- Coumarin, 7-hydroxy-4-methyl-, oleate Synonym
- Oleoyl 4-methylumbelliferone Synonym
- 4-Methylumbelliferone oleate Synonym
- 4-Methylumbelliferyl oleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.62 g/mol | CAS Common Chemistry |
| 440.62400000000014 g/mol | RDKit | |
| 440.624 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 |
| 56.51 Ų | RDKit | |
| 52.6 Ų | chempirical lib | |
| LogP | 8.044320000000008 | RDKit |
| 8.0443 | RDKit | |
| Molar Refractivity | 132.30800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 440.29265975999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 440.62 g/mol. Edit any field — others recompute live.
