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Meptyldinocap

CAT: 0572-TRC-M225130-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M225130-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
131-72-6
Hazard Statement
Flammable liquid and vapour; UN number: UN2902; Packing Group: III
Smiles
CCCCCCC(C)c1cc(cc(c1OC(=O)\C=C\C)[N+](=O)[O-])[N+](=O)[O-]
Molecular Formula
C18 H24 N2 O6
Molecular Weight
364.39
InChI
InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
Additionnal Information
IUPAC name: (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Meptyldinocap

Dinocap can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number131-72-6
PubChem CID5284389
IUPAC Name(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
Molecular FormulaC18H24N2O6
Molecular Weight364.4
XLogP6
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count26
Formal Charge0
Complexity511
SMILES
CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
InChI
InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
InChIKey
NIOPZPCMRQGZCE-WEVVVXLNSA-N
Chemical Structure
2D Structure
2D structure of Meptyldinocap
CAS: 131-72-6
CID: 5284389
Formula: C18H24N2O6
MW: 364.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.4
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass364.16343649
Monoisotopic Mass364.16343649
Topological Polar Surface Area118 Ų
Heavy Atom Count26
Formal Charge0
Complexity511
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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