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Fluorescent Yellow 8G
CAS: 2744-50-5 | C30H28O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2744-50-5
Molecular Formula:
C30H28O4
Molecular Mass:
452.55 g/mol
Names and Synonyms:
Fluorescent Yellow 8G
3,9-Perylenedicarboxylic acid, 3,9-bis(2-methylpropyl) ester
3,9-Perylenedicarboxylic acid, diisobutyl ester
3,9-Perylenedicarboxylic acid, bis(2-methylpropyl) ester
Diisobutyl 3,9-perylenedicarboxylate
Fluorescent Yellow 8G
Thermoplast F 084 Green Gold
Bis(2-methylpropyl) 3,9-perylenedicarboxylate
Identifiers:
SMILES:
CC(C)COC(=O)c1ccc2c3cccc4c(C(=O)OCC(C)C)ccc(c5cccc1c52)c43
InChI:
InChI=1S/C30H28O4/c1-17(2)15-33-29(31)25-13-11-23-20-8-6-10-22-26(30(32)34-16-18(3)4)14-12-24(28(20)22)19-7-5-9-21(25)27(19)23/h5-14,17-18H,15-16H2,1-4H3
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 | 452.55 g/mol | CAS Common Chemistry |
| 452.55000000000024 g/mol | RDKit | |
| 452.198759376 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)C)C1=CC=C2C3=CC=CC4=C(C=CC(C5=CC=CC1=C52)=C43)C(=O)OCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H28O4/c1-17(2)15-33-29(31)25-13-11-23-20-8-6-10-22-26(30(32)34-16-18(3)4)14-12-24(28(20)22)19-7-5-9-21(25)27(19)23/h5-14,17-18H,15-16H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLNJGHNUXCVDIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluorescent Yellow 8G | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 7.362800000000006 | RDKit |
| Molar Refractivity | 137.89299999999992 | RDKit |
