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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
Names and Synonyms:
Indole-3-Butyric Acid
1H-Indole-3-butanoic acid
Indole-3-butyric acid
IBA
γ-(Indol-3-yl)butyric acid
3-Indolylbutyric acid
3-Indolyl-γ-butyric acid
4-(Indol-3-yl)butyric acid
γ-(Indole-3)-butyric acid
Indolebutyric acid
1H-Indole-3-butyric acid
Indole-3-butanoic acid
Hormodin
Seradix
β-IBA
β-Indolebutyric acid
Seradix 2
Hormex
β-Indolylbutyric acid
Seradix B 3
Seradix B 2
Seradix 3
4-(3-Indolyl)butanoic acid
Oxyberon
[3-(3-Indolyl)propyl]carboxylic acid
Stim-Root
4-(1H-Indol-3-yl)butanoic acid
4-(1H-Indol-3-yl)butyric acid
NSC 3130
Clonex (rooting hormone)
Clonex
Rootex
Kornevin
Identifiers:
SMILES:
O=C(O)CCCc1c[nH]c2ccccc12
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)
Key Properties
Melting Point
124.5 °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 | 203.24 g/mol | CAS Common Chemistry |
| 203.241 g/mol | RDKit | |
| 203.094628656 g/mol | RDKit | |
| 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 |
| LogP | 2.5752000000000006 | RDKit |
| Molar Refractivity | 58.872500000000024 | RDKit |
