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Molecule
Indole-3-Butyric Acid
CAS: 133-32-4 · C12H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133-32-4
- Molecular Formula
- C12H13NO2
- Molecular Mass
- 203.24 g/mol
Identifiers
CAS Registry Number
133-32-4
SMILES
O=C(O)CCCc1c[nH]c2ccccc12
InChI Key
JTEDVYBZBROSJT-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Names and Synonyms
- Indole-3-Butyric Acid Synonym
- 1H-Indole-3-butanoic acid Synonym
- Indole-3-butyric acid Synonym
- IBA Synonym
- γ-(Indol-3-yl)butyric acid Synonym
- 3-Indolylbutyric acid Synonym
- 3-Indolyl-γ-butyric acid Synonym
- 4-(Indol-3-yl)butyric acid Synonym
- γ-(Indole-3)-butyric acid Synonym
- Indolebutyric acid Synonym
- 1H-Indole-3-butyric acid Synonym
- Indole-3-butanoic acid Synonym
- Hormodin Synonym
- Seradix Synonym
- β-IBA Synonym
- β-Indolebutyric acid Synonym
- Seradix 2 Synonym
- Hormex Synonym
- β-Indolylbutyric acid Synonym
- Seradix B 3 Synonym
- Seradix B 2 Synonym
- Seradix 3 Synonym
- 4-(3-Indolyl)butanoic acid Synonym
- Oxyberon Synonym
- [3-(3-Indolyl)propyl]carboxylic acid Synonym
- Stim-Root Synonym
- 4-(1H-Indol-3-yl)butanoic acid Synonym
- 4-(1H-Indol-3-yl)butyric acid Synonym
- NSC 3130 Synonym
- Clonex (rooting hormone) Synonym
- Clonex Synonym
- Rootex Synonym
- Kornevin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.241 g/mol | RDKit | |
| 204.249 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Indole-3-butyric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=JTEDVYBZBROSJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.5 °C | CAS Common Chemistry |
| Name | Indole-3-butyric acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 2.5752000000000006 | RDKit |
| 2.5752 | RDKit | |
| Molar Refractivity | 58.872500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 203.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 203.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO2.
