4-(Cyclopropylcarbonyl)-3,5-dioxocyclohexanecarboxylic acid
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4-(Cyclopropylcarbonyl)-3,5-dioxocyclohexanecarboxylic acid
structure -
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CAS No:
104273-73-6
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Formula:
C11H12O5
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Chemical Name:
4-(Cyclopropylcarbonyl)-3,5-dioxocyclohexanecarboxylic acid
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Synonyms:
Cyclohexanecarboxylic acid,4-(cyclopropylcarbonyl)-3,5-dioxo-;4-(Cyclopropylcarbonyl)-3,5-dioxocyclohexanecarboxylic acid
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CAS No:
Description
Trinexapac is a monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethyl. It has a role as a marine xenobiotic metabolite, an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a monocarboxylic acid, a beta-hydroxy ketone, an enol and a member of cyclopropanes.
4-(Cyclopropylcarbonyl)-3,5-dioxocyclohexanecarboxylic acid Basic Attributes
224.21000
224.21
600-551-2
112ZF04MPX
DTXSID90559517
2918300015
Characteristics
91.67000
0.84130
1.558g/cm3
144.4 °C
220 °C
250.7ºC
1.637
0.01 M
0-6ºC
0mmHg at 25°C
149.17 Ų [M-H]-
Safety Information
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 91 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-(Cyclopropylcarbonyl)-3,5-dioxocyclohexanecarboxylic acid Use and Manufacturing
Agrochemicals -> Plant Growth Regulators|Transformation products|Environmental transformation -> Pesticide transformation products (metabolite, successor)
Trinexapac is a known environmental transformation product of trinexapac-ethyl.|Trinexapac-acid is a known environmental transformation product of Trinexapac-ethyl.
Computed Properties
Molecular Weight:224.21
XLogP3:0.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:224.06847348
Monoisotopic Mass:224.06847348
Topological Polar Surface Area:91.7
Heavy Atom Count:16
Complexity:383
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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