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Molecule
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
Identifiers
CAS Registry Number
84-83-3
SMILES
CN1C(=CC=O)C(C)(C)c2ccccc21
InChI Key
GCECACVNILMTRD-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(Formylmethylene)-1,3,3-Trimethylindoline Systematic Name
- Acetaldehyde, 2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)- Synonym
- Acetaldehyde, (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)- Synonym
- Δ2,α-Indolineacetaldehyde, 1,3,3-trimethyl- Synonym
- Δ2,α-Indolinacetaldehyde, 1,3,3-trimethyl- Synonym
- 2-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)acetaldehyde Synonym
- 1,3,3-Trimethyl-Δ2,α-indolineacetaldehyde Synonym
- 1,3,3-Trimethyl-2-(formylmethylene)indoline Synonym
- 2-(Formylmethylene)-1,3,3-trimethylindoline Synonym
- 1,3,3-Trimethyl-2-methyleneindoline-ω-aldehyde Synonym
- 1,3,3-Trimethyl-2-(formylmethylene)-2,3-dihydroindole Synonym
- (1,3,3-Trimethylindolin-2-ylidene)acetaldehyde Synonym
- Fischer's aldehyde Synonym
- 2-(Formylmethylene)-2,3-dihydro-1,3,3-trimethylindole Synonym
- NSC 68048 Synonym
- (1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)acetaldehyde Synonym
- 2-(2,3-Dihydro-1,3,3-trimethyl-1H-indol-2-ylidene)acetaldehyde Synonym
- 2-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde Synonym
- 2-(1,3,3-Trimethyl-2,3-dihydro-1H-indol-2-ylidene)acetaldehyde Synonym
- 2-(1,3,3-Trimethylindol-2-ylidene)acetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.27 g/mol | CAS Common Chemistry |
| 201.269 g/mol | RDKit | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.4968000000000004 | RDKit |
| 2.4968 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 62.018000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 201.1153641 g/mol | RDKit |
| Boiling Point | 170-172 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 201.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO.
