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Molecule
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
Identifiers
CAS Registry Number
596-09-8
SMILES
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21
InChI Key
CHADEQDQBURGHL-UHFFFAOYSA-N
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
Names and Synonyms
- Fluorescein, Diacetate Synonym
- 3′,6′-Diacetylfluorescein Synonym
- Fluorescein 3′,6′-diacetate Synonym
- MFCD 5062 Synonym
- NSC 4726 Synonym
- NSC 667259 Synonym
- F 1303 Synonym
- FDA Synonym
- (6′-Acetyloxy-3-oxospiro[2-benzofuran-1,9′-xanthene]-3′-yl) acetate Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-bis(acetyloxy)- Synonym
- Fluorescein, diacetate Synonym
- 3′,6′-Bis(acetyloxy)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- Fluorescein diacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.39 g/mol | CAS Common Chemistry |
| 416.38500000000016 g/mol | RDKit | |
| 416.385 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 |
| 4.1052 | RDKit | |
| Molar Refractivity | 107.31550000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 416.089602852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 416.39 g/mol. Edit any field — others recompute live.
