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Crystal Violet Lactone
CAS: 1552-42-7 | C26H29N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1552-42-7
Molecular Formula:
C26H29N3O2
Molecular Mass:
415.54 g/mol
Names and Synonyms:
Crystal Violet Lactone
1(3H)-Isobenzofuranone, 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-
Phthalide, 6-(dimethylamino)-3,3-bis[p-(dimethylamino)phenyl]-
6-(Dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1(3H)-isobenzofuranone
Crystal Violet lactone
3,3-Bis[p-(dimethylamino)phenyl]-6-(dimethylamino)phthalide
3,3-Bis[4-(dimethylamino)phenyl]-6-(dimethylamino)phthalide
3,3-Bis[4-(dimethylamino)phenyl]-6-(dimethylamino)-1,3-dihydroisobenzofuran-1-one
Copikem I
Pergascript Blue I 2R
CVL
Color Former CVL
NSC 32991
NSC 3562
Copikem 1 Blue
6-Dimethylamino-3,3-bis(4-dimethylaminophenyl)-3H-isobenzofuran-1-one
CVL-K
Chameleon Blue 3
LCV-L
Identifiers:
SMILES:
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1
InChI:
InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3
Key Properties
Melting Point
176-179 °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 | 415.54 g/mol | CAS Common Chemistry |
| 415.53700000000015 g/mol | RDKit | |
| 415.22597716800004 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C14)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPAJDLMMTVZVPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-179 °C | CAS Common Chemistry |
| Name | Crystal Violet lactone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 36.02 Ų | RDKit |
| LogP | 4.346900000000004 | RDKit |
| Molar Refractivity | 127.60450000000004 | RDKit |
