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Trinexapac-ethyl

Trinexapac-ethyl structure

CAS No:
95266-40-3
Formula:
C13H16O5
Chemical Name:
Trinexapac-ethyl
Synonyms:
Cyclohexanecarboxylic acid,4-(cyclopropylhydroxymethylene)-3,5-dioxo-,ethyl ester;CGA 163935;Cimectacarb;Trinexapac-ethyl;Moddus;Primo;Primo Maxx
Categories:
Analytical Chemistry > Standard

Description

ChEBI: A member of the class of cyclohexanones that is ethyl 3,5-dioxocyclohexanecarboxylate substituted by a cyclopropyl(hydroxy)methylidene group at position 4.

WHITE POWDER.

Trinexapac-ethyl is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac.

Trinexapac-ethyl Basic Attributes

Molecular Weight：

252.26

Exact Mass：

252.26

EC Number：

1308068-626-2

UNII：

Q89W563T9J

ICSC Number：

1268

DSSTox ID：

DTXSID9032535

HScode：

2918300015

Characteristics

PSA：

80.7

XLogP3：

2.44 (pH-dependent)

Density：

1.3 g/cm³

Melting Point：

36 °C

Boiling Point：

>270 °C

Flash Point：

133°C

Refractive Index：

1.572

Water Solubility：

Solubility in water, g/100ml at 20°C: 0.28-2.11 (pH-dependent)

Vapor Pressure：

Vapour pressure, Pa at 20°C: 0.003

Toxicity：

LD50 in rats (mg/kg): 4460 orally; >4000 dermally (Kerber)

Collision Cross Section：

152.92 Å² [M+H]+ [CCS Type: TW]

Autoignition Temperature：

355 °C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

RTECS Number：

GU8473500

Storage features：

Provision to contain effluent from fire extinguishing. Separated from food and feedstuffs. Well closed.

Precautionary statement(s)：

P273, P391, P501

Hazard Statements：

H410

Fire Hazards：

Combustible. Liquid formulations containing organic solvents may be flammable.

GHS Classification：

|Warning|H317 (17.33%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P260, P261, P272, P273, P280, P302+P352, P314, P321, P333+P313, P363, P391, and P501|Aggregated GHS information provided by 205 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Fire Fighting：

Use water spray, powder, foam, carbon dioxide.

Spillage Disposal：

Do NOT wash away into sewer. Sweep spilled substance into covered sealable containers. If appropriate, moisten first to prevent dusting. Carefully collect remainder. Then store and dispose of according to local regulations. Personal protection: P2 filter respirator for harmful particles.

Safe Storage：

Provision to contain effluent from fire extinguishing. Separated from food and feedstuffs. Well closed.

Inhalation Risk：

A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C; on spraying or dispersing, however, much faster.

Fire Prevention：

NO open flames.

Exposure Prevention：

AVOID EXPOSURE OF ADOLESCENTS AND CHILDREN!

Inhalation Prevention：

Use local exhaust.

Skin Prevention：

Protective gloves.

Eye Prevention：

Wear safety spectacles.

Drug Information

First Aid：

Fresh air, rest. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

MeSH Entry Terms：

trinexapac-ethyl

Exposure Routes：

The substance can be absorbed into the body by inhalation.

Trinexapac-ethyl Use and Manufacturing

Uses

Plant growth regulator.

Use Classification：

Plant growth regulators|Pesticides -> Plant growth regulators|Environmental transformation -> Pesticides (parent, predecessor)

Agrochemical：

Trinexapac-ethyl has known environmental transformation products that include Trinexapac acid.|Trinexapac-ethyl has known environmental transformation products that include Trinexapac-acid.

Computed Properties

Molecular Weight:252.26
XLogP3:0.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:252.09977361
Monoisotopic Mass:252.09977361
Topological Polar Surface Area:80.7
Heavy Atom Count:18
Complexity:411
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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