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Fluorescein, Diacetate
CAS: 596-09-8 | C24H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
596-09-8
Molecular Formula:
C24H16O7
Molecular Mass:
416.39 g/mol
Names and Synonyms:
Fluorescein, Diacetate
3′,6′-Diacetylfluorescein
Fluorescein 3′,6′-diacetate
MFCD 5062
NSC 4726
NSC 667259
F 1303
FDA
(6′-Acetyloxy-3-oxospiro[2-benzofuran-1,9′-xanthene]-3′-yl) acetate
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-bis(acetyloxy)-
Fluorescein, diacetate
3′,6′-Bis(acetyloxy)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one
Fluorescein diacetate
Identifiers:
SMILES:
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21
InChI:
InChI=1S/C24H16O7/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24/h3-12H,1-2H3
Key Properties
Melting Point
205-206 °C
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 | 416.39 g/mol | CAS Common Chemistry |
| 416.38500000000016 g/mol | RDKit | |
| 416.089602852 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(OC(=O)C)C=C3OC4=CC(OC(=O)C)=CC=C42)C=5C=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C24H16O7/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24/h3-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHADEQDQBURGHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-206 °C | CAS Common Chemistry |
| Name | Fluorescein, diacetate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.13 Ų | RDKit |
| LogP | 4.105200000000003 | RDKit |
| Molar Refractivity | 107.31550000000003 | RDKit |
