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2-(Formylmethylene)-1,3,3-Trimethylindoline
CAS: 84-83-3 | C13H15NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
84-83-3
Molecular Formula:
C13H15NO
Molecular Mass:
201.27 g/mol
Names and Synonyms:
2-(Formylmethylene)-1,3,3-Trimethylindoline
Acetaldehyde, 2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-
Acetaldehyde, (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-
Δ2,α-Indolineacetaldehyde, 1,3,3-trimethyl-
Δ2,α-Indolinacetaldehyde, 1,3,3-trimethyl-
2-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)acetaldehyde
1,3,3-Trimethyl-Δ2,α-indolineacetaldehyde
1,3,3-Trimethyl-2-(formylmethylene)indoline
2-(Formylmethylene)-1,3,3-trimethylindoline
1,3,3-Trimethyl-2-methyleneindoline-ω-aldehyde
1,3,3-Trimethyl-2-(formylmethylene)-2,3-dihydroindole
(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde
Fischer's aldehyde
2-(Formylmethylene)-2,3-dihydro-1,3,3-trimethylindole
NSC 68048
(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)acetaldehyde
2-(2,3-Dihydro-1,3,3-trimethyl-1H-indol-2-ylidene)acetaldehyde
2-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde
2-(1,3,3-Trimethyl-2,3-dihydro-1H-indol-2-ylidene)acetaldehyde
2-(1,3,3-Trimethylindol-2-ylidene)acetaldehyde
Identifiers:
SMILES:
CN1C(=CC=O)C(C)(C)c2ccccc21
InChI:
InChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3
Key Properties
Boiling Point
170-172 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
117-118 °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 | 201.27 g/mol | CAS Common Chemistry |
| 201.269 g/mol | RDKit | |
| 201.1153641 g/mol | RDKit | |
| Boiling Point | 170-172 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=C1N(C=2C=CC=CC2C1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GCECACVNILMTRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | 2-(Formylmethylene)-1,3,3-trimethylindoline | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.4968000000000004 | RDKit |
| Molar Refractivity | 62.018000000000036 | RDKit |
