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Indole-3-butyric acid

CAT: 0543-I015-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0543-I015-5GSize:5 g
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CAS Number
133-32-4
UN Code
DG
Applications
Plant Biology.
Purity
≥ 95.0%
Molecular Formula
C12H13NO2
Molecular Weight
203.24
Shipping Conditions
Ambient
Storage Conditions
2-8°C

Chemical Information

Indole-3-Butyric Acid

Indole-3-butyric acid is a indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1. It has a role as an auxin, a plant hormone and a plant metabolite. It is functionally related to a butyric acid. It is a conjugate acid of an indole-3-butyrate.

CAS Number133-32-4
PubChem CID8617
IUPAC Name4-(1H-indol-3-yl)butanoic acid
Molecular FormulaC12H13NO2
Molecular Weight203.24
XLogP2.3
Topological Polar Surface Area53.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity230
SMILES
C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
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)
InChIKey
JTEDVYBZBROSJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Indole-3-Butyric Acid
CAS: 133-32-4
CID: 8617
Formula: C12H13NO2
MW: 203.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.24
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass203.094628657
Monoisotopic Mass203.094628657
Topological Polar Surface Area53.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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