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Molecule
Indole-3-Acetic Acid, Methyl Ester
CAS: 1912-33-0 · C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1912-33-0
- Molecular Formula
- C11H11NO2
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
1912-33-0
SMILES
COC(=O)Cc1c[nH]c2ccccc12
InChI Key
KTHADMDGDNYQRX-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Names and Synonyms
- Indole-3-Acetic Acid, Methyl Ester Systematic Name
- 1H-Indole-3-acetic acid, methyl ester Synonym
- Indole-3-acetic acid, methyl ester Synonym
- β-Indolylacetic acid methyl ester Synonym
- Methyl β-indoleacetate Synonym
- Methyl indole-3-acetate Synonym
- IAA methyl ester Synonym
- Methyl indol-3-ylacetate Synonym
- Indolyl-3-acetic acid methyl ester Synonym
- NSC 63806 Synonym
- Methyl 1H-indol-3-ylacetate Synonym
- (1H-Indol-3-yl)acetic acid methyl ester Synonym
- Methyl 2-(1H-indol-3-yl)acetate Synonym
- Methyl 1H-indole-3-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21400000000003 g/mol | RDKit | |
| 189.214 g/mol | RDKit | |
| 190.222 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KTHADMDGDNYQRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Indole-3-acetic acid, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 1.8833999999999997 | RDKit |
| 1.8834 | RDKit | |
| Molar Refractivity | 54.018700000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 189.078978592 g/mol | RDKit |
| Boiling Point | 185-190 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 189.21 g/mol. Edit any field — others recompute live.
Related
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