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CAS 108-62-3 Metaldehyde molecular structure lightbox
CAS RN: 108-62-3

Metaldehyde

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  • Product code: LINM813537
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108-62-3 / 2,4,6,8-tetramethyl-1,3,5,7-tetraoxocane

METALDEHYDE | Metacetaldehyde | 1,3,5,7-Tetroxocane, 2,4,6,8-tetramethyl-

Standard CAS: 108-62-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
108-62-3
Multi CAS
Yes
Molecular Formula
C8H16O4
Molecular Weight
176.210000
Exact Mass
176.104859
SMILES
CC1OC(OC(OC(O1)C)C)C
InChI
InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3
InChIKey
GKKDCARASOJPNG-UHFFFAOYSA-N
Synonyms
METALDEHYDE Metacetaldehyde 1,3,5,7-Tetroxocane, 2,4,6,8-tetramethyl- Slug-Tox Cekumeta

Physical Properties

Melting Point
246.2 °C (closed capillary)
Boiling Point
115 °C (sublimes)
Density
1.27 at 20 °C
Physical Description
Metaldehyde is a white-colored crystalline solid. It is insoluble in water. It is highly flammable and when ignited will give off irritating fumes. It may be toxic by ingestion and is very irritating to skin and eyes. It is used to make other chemicals. Solid; [IUCLID] Formulated as granules, pellets, mini-pellets, meal, paste, and liquid; [Reference #1] Colorless or white solid; [Reference #2] White odorless powder
Appearance
Crystalline powder Crystals
State
Solid
Storage Conditions
Store in cool place to minimize sublimation. Avoid prolonged storage. Store with care, containers of soldered tinplate are unsuitable. Storage should be under lock and key, secure from access by children and other unauthorized persons. Metaldehyde is flammable; store in a cool place away from sources of heat and ignition. Avoid prolonged storage. Safe Storage of Pesticides. Always store pesticides in their original containers, complete with labels that list ingredients, directions for use, and first aid steps in case of accidental poisoning. Never store pesticides in cabinets with or near food, animal feed, or medical supplies. Do not store pesticides in places where flooding is possible or in places where they might spill or leak into wells, drains, ground water, or surface water.

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
H-bond acceptors
4
Molar refractivity
42.19
TPSA
36.92

LogP / Solubility

WLOGP
1.45
MLOGP
1.27
XLogP3
1.1
Consensus LogP
1.27
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Health Hazard Irritant
Signal
Danger
GHS Hazard Statements
H228: Flammable solid [Danger Flammable solids] H301: Toxic if swallowed [Danger Acute toxicity, oral] H361f: Suspected of damaging fertility [Warning Reproductive toxicity] H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H228 (100%): Flammable solid [Danger Flammable solids]
Precautionary Statement Codes
P203, P210, P240, P241, P264, P270, P273, P280, P301+P316, P318, P321, P330, P370+P378, P405, and P501 P203, P210, P240, P241, P264, P270, P273, P280, P301+P316, P302+P352, P317, P318, P321, P330, P362+P364, P370+P378, P405, and P501 P210, P240, P241, P260, P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P308+P316, P319, P321, P330, P337+P317, P370+P378, P405, and P501
DOT ID (UN/NA Number)
1332

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