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Indole-3-butyric acid (PC000835)

Record Information
Version1.0
Creation date2015-10-09 22:33:00 UTC
Update date2017-01-19 02:36:38 UTC
FoodComEx IDPC000835
FoodDB RecordFDB001404
Chemical Information
NameIndole-3-butyric acid
DescriptionIndole-3-butyric acid (IBA) is a plant hormone in the auxin family and is an ingredient in many commercial plant rooting horticultural products. Indole-3-butyric acid is found in common pea, potato, and corn.
CAS Number133-32-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
[3-(3-Indolyl)propyl]carboxylic acidbiospider
β-indolebutyric acidbiospider
1H-Indole-3-butanoatebiospider
1H-Indole-3-butanoic acidChEBI
1H-Indole-3-butanoic acid (9CI)biospider
1H-Indole-3-butyratebiospider
1H-Indole-3-butyric acidbiospider
3-Indole butyratebiospider
3-Indole butyric acidbiospider
3-Indolebutyratebiospider
3-Indolebutyric acidbiospider
3-Indolyl-g-butyrateGenerator
3-Indolyl-g-butyric acidGenerator
3-Indolyl-gamma-butyrateGenerator
3-Indolyl-gamma-butyric acidbiospider
3-Indolyl-γ-butyrateGenerator
3-Indolyl-γ-butyric acidGenerator
3-Indolylbutyric acidbiospider
3-Iodolebutyratebiospider
4-(1H-Indol-3-yl)-butyratebiospider
4-(1H-Indol-3-yl)-butyric acidbiospider
4-(1H-indol-3-yl)butanoatebiospider
4-(1H-indol-3-yl)butanoic acidbiospider
4-(1H-Indol-3-yl)butyric acidbiospider
4-(3-1H-Indolyl)butyratebiospider
4-(3-1H-Indolyl)butyric acidbiospider
4-(3-Indole)-butyratebiospider
4-(3-Indole)-butyric acidbiospider
4-(3-Indolyl)butanoic acidbiospider
4-(3-Indolyl)butyratebiospider
4-(3-Indolyl)butyric acidbiospider
4-(Indol-3-yl)butyratebiospider
4-(Indol-3-yl)butyric acidbiospider
4-(indolyl)- butyratebiospider
4-(indolyl)- butyric acidbiospider
4-(Indolyl)butyric acidbiospider
4-indol-3-ylbutyratebiospider
4-indol-3-Ylbutyric acidChEBI
4-Indol-3-ylbutyric-acidbiospider
B-indolebutyratebiospider
B-indolebutyric acidbiospider
Beta-ibabiospider
Beta-indolebutyratebiospider
Beta-indolebutyric acidbiospider
Beta-indolylbutyric acidbiospider
Butyric acid, 4-(indolyl)-biospider
gamma-(Indol-3-yl)butyric acidbiospider
gamma-(Indole-3)-butyric acidbiospider
IBAbiospider
Indol-3,4'-yl butyric acidbiospider
Indolbutyric acidbiospider
Indole 3-butyratebiospider
Indole 3-butyric acidbiospider
Indole butyric acidbiospider
Indole-3 Butyratebiospider
Indole-3 Butyric acidbiospider
Indole-3-butanoatebiospider
Indole-3-butanoic acidbiospider
Indole-3-Butrylatebiospider
Indole-3-Butrylic acidbiospider
Indole-3-butyratebiospider
Indole-3-butyric acid (8CI)biospider
Indolebutyratebiospider
Indolebutyric acidbiospider
Indolyl-3-butyratebiospider
Indolyl-3-butyric acidbiospider
SeradixChEBI
Chemical FormulaC12H13NO2
IUPAC name4-(1H-indol-3-yl)butanoic acid
InChI IdentifierInChI=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)
InChI KeyJTEDVYBZBROSJT-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCC1=CNC2=C1C=CC=C2
Average Molecular Weight203.2371
Monoisotopic Molecular Weight203.094628665
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP2.30HANSCH,C ET AL. (1995)
Experimental Water Solubility0.25 mg/mL at 20 oCTOMLIN,C (1994)
Melting Point124.5 oC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 1 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci D164
AKSci J11019
AKSci J93081
Cayman Chemical 22591
Fluka HMDB0002096
Glentham GK7772
MetaSci HMDB0002096
Toronto Research Chemicals I577800