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4-Methylumbelliferyl Heptanoate
CAS: 18319-92-1 | C17H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18319-92-1
Molecular Formula:
C17H20O4
Molecular Mass:
288.34 g/mol
Names and Synonyms:
4-Methylumbelliferyl Heptanoate
Heptanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
Heptanoic acid, ester with 7-hydroxy-4-methylcoumarin
Coumarin, 7-hydroxy-4-methyl-, heptanoate
Heptanoyl 4-methylumbelliferone
4-Methylumbelliferone heptanoate
4-Methylumbelliferyl heptanoate
Identifiers:
SMILES:
CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
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
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 | 288.34 g/mol | CAS Common Chemistry |
| 288.343 g/mol | RDKit | |
| 288.13615912 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 |
| LogP | 3.9772200000000035 | RDKit |
| Molar Refractivity | 81.61500000000004 | RDKit |
