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3-Indolebutyric acid(CAS No. 133-32-4)

3-Indolebutyric acid C12H13NO2 (cas 133-32-4) Molecular Structure

133-32-4 Structure

Identification and Related Records

【Name】
3-Indolebutyric acid
【CAS Registry number】
133-32-4
【Synonyms】
4-(3-1H-Indolyl)butyric acid
Indole-3-butyric acid IBA
4-(3-Indolyl)butyric acid
Indole-3-butyric acid,[4-(3-Indolyl)butyric acid]
Indole-3-butyric acid
Naftidrofuryl
IBA
【EINECS(EC#)】
205-101-5
【Molecular Formula】
C12H13NO2 (Products with the same molecular formula)
【Molecular Weight】
203.24
【Inchi】
InChI=1/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)
【Canonical SMILES】
C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O
【MOL File】
133-32-4.mol

Chemical and Physical Properties

【Appearance】
white to light yellow crystalline powder
【Density】
1.252 g/cm3
【Melting Point】
120-125℃
【Boiling Point】
426.6 °C at 760 mmHg
【Vapour】
4.9E-08mmHg at 25°C
【Flash Point】
211.8 °C
【Solubilities】
Soluble
【Color/Form】
White to slightly yellow crystals
White to tan powder or crystalline solid
【Stability】
Stable. Incompatible with strong oxidizing agents. Light sensitive.
【HS Code】
29339990
【Storage temp】
2-8°C
【Spectral properties】
IR: 5430 (Sadtler Research Laboratories IR prism collection)
UV: 1488 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 9196 (Sadtler Research Laboratories Spectral Collection)
【Computed Properties】
Molecular Weight:203.23712 [g/mol]
Molecular Formula:C12H13NO2
XLogP3:2.3
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:4
Exact Mass:203.094629
MonoIsotopic Mass:203.094629
Topological Polar Surface Area:53.1
Heavy Atom Count:15
Formal Charge:0
Complexity:230
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:47

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R25;R36/37/38
【Safety Statements 】
S26;S28;S36/37/39;S38;S45
【HazardClass】
6.1
【Hazard Note】

Irritant

【Safety】

Hazard Codes:?ToxicT,?IrritantXi
Risk Statements: 25-36/37/38?
R25 :Toxic if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-45-38-36/37/39-28
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S38:In case of insufficient ventilation, wear suitable respiratory equipment.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: NL5250000
F: 8-10-23
Hazard Note: Irritant
TSCA: T
HazardClass: 6.1
PackingGroup: III

【PackingGroup 】
III
【Sensitive】
Air Sensitive
【Transport】
UN 2811 6.1/PG 3
【Fire Potential】
Non-flammable
【Formulations/Preparations】
Trade names: Hormodin, Seradix
Technical grade: 97.0%. Dust: 0.01%-4.5%; soluble concentrate/liquid: 0.0004%-1.03%; wettable powder/dust: 0.1%-0.8%.
Mixtures: Boll-Set (+gibberellic acid), Cytoplex HMS (+gibberellic acid+kinetin), Early Harvest (+cytokinins+gibberellic acid), Maxon II (+gibberellic acid), PGR-IV (+gibberellic acid), Super Lagniappe (+cytokinins+gibberellic acid).
Trade names: Synergol, Chryzoplus, Chryzopon, Chryzosan, Chryzotek, Chryzotop, Rhizopon AA.
Discontinued names: Rootone.
【Specification】

?Indole-3-butyric acid , its cas register number is 133-32-4. It also can be called 4-Indol-3-ylbutyric acid [BSI:ISO] ; Indolebutyric acid ; 1H-Indole-3-butanoic acid (9CI) ; 1H-Indole-3-butyric acid ; 3-Indolebutyric acid ; 3-Indolyl-gamma-butyric acid ; 4-(Indol-3-yl)butyric acid ; 4-Indol-3-ylbutyric acid ; Butyric acid, 4-(indolyl)- ;? Hormex rooting powder ; Hormodin ; IBA ; Indol-3,4'-yl butyric acid ; Indolbutyric acid ; Indole butyric acid ; Indole-3-butanoic acid ; Jiffy grow ; Kyselina 4-indol-3-ylmaselina ; Rhizopon AA ; Seradix ; beta-Indolebutyric acid . It is a?white to light yellow crystalline powder.

【Octanol/Water Partition Coefficient】
log Kow = 2.30
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

... Heating indole, gamma-butyrolactone, and sodium hydroxide , followed by acidification of the product
【Usage】

Plant growth regulator.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 550(SRC), determined from a structure estimation method(2), indicates that indolebutyric acid is expected to have moderate to low mobility in soil(SRC). The estimated pKa of indolebutyric acid is 4.7 for the ionization of the carboxylic acid group(3), indicating that this compound will primarily exist in the dissociated form in the environment; anions generally do not adsorb to organic carbon and clay as strongly as their neutral counterparts(4). Volatilization of indolebutyric acid from moist soil surfaces is not expected to be an important fate process, since indolebutyric acid is expected to exist primarily in its dissociated form in the environment(SRC). Volatilization of the undissociated form of indolebutyric acid from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.3X10-11 atm-cu m/mole(SRC), developed using a fragment constant estimation method(7). Indolebutyric acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.8X10-6 mm Hg(SRC), determined from a fragment constant method(5). Indolebutyric acid was reported to degrade rapidly in soil(6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 550(SRC), determined from a structure estimation method(2), indicates that indolebutyric acid is not expected to adsorb to suspended solids and sediment(SRC). This compound is expected to exist in the dissociated form in the environment, based on an estimated pKa of 4.7 for the ionization of the carboxylic acid group(3), and therefore volatilization from water surfaces is not expected to be an important fate process(SRC). Volatilization from water surfaces is not expected for the undissociated form of indolebutyric acid(9) based upon an estimated Henry's Law constant of 1.3X10-11 atm-cu m/mole(SRC), developed using a fragment constant estimation method(10). Indolebutyric acid is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(4). Indolebutyric acid was reported to be very stable in neutral, acidic, or alkaline media(5). According to a classification scheme(6), an estimated BCF of 3(SRC), from its log Kow of 2.30(7) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data for indolebutyric acid in water were not found; however, indolebutyric acid was reported to degrade rapidly in soil(11).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), indolebutyric acid, which has an estimated vapor pressure of 1.8X10-6 mm Hg at 25 deg C(SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase indolebutyric acid is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 2 hours(SRC), calculated from its rate constant of 2.0X10-10 cu cm/molecule-sec at 25 deg C(SRC) that was derived using a structure estimation method(3). Particulate-phase indolebutyric acid may be removed from the air by wet and dry deposition(SRC). Indolebutyric acid may be susceptible to direct photolysis by sunlight(SRC), since it has an absorbance at 290 nm(4).

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