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Molecule
4-Methylumbelliferyl Heptanoate
CAS: 18319-92-1 · C17H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18319-92-1
- Molecular Formula
- C17H20O4
- Molecular Mass
- 288.34 g/mol
Identifiers
CAS Registry Number
18319-92-1
SMILES
CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChI Key
FFNBFZWIBOIPIV-UHFFFAOYSA-N
InChI
InChI=1S/C17H20O4/c1-3-4-5-6-7-16(18)20-13-8-9-14-12(2)10-17(19)21-15(14)11-13/h8-11H,3-7H2,1-2H3
Names and Synonyms
- 4-Methylumbelliferyl Heptanoate Systematic Name
- Heptanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester Synonym
- Heptanoic acid, ester with 7-hydroxy-4-methylcoumarin Synonym
- Coumarin, 7-hydroxy-4-methyl-, heptanoate Synonym
- Heptanoyl 4-methylumbelliferone Synonym
- 4-Methylumbelliferone heptanoate Synonym
- 4-Methylumbelliferyl heptanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.34 g/mol | CAS Common Chemistry |
| 288.343 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC(=O)CCCCCC)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20O4/c1-3-4-5-6-7-16(18)20-13-8-9-14-12(2)10-17(19)21-15(14)11-13/h8-11H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFNBFZWIBOIPIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl heptanoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.510000000000005 Ų | RDKit |
| 56.51 Ų | RDKit | |
| 52.6 Ų | chempirical lib | |
| LogP | 3.9772200000000035 | RDKit |
| 3.9772 | RDKit | |
| Molar Refractivity | 81.61500000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 288.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
20
0 ppm
| 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 = 288.34 g/mol. Edit any field — others recompute live.
