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(1E)-Tributyl Aconitate

CAT: 0572-TRC-T756895-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T756895-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
343599-72-4
Synonyms
Tributyl Acetylcitrate Imp. B (EP) (E-Isomer); Tributyl (E)-Propene-1,2,3-tricarboxylate; Tributyl (E)-Aconitate; Tributyl Acetylcitrate Impurity B as (E)-Isomer
Hazard Statement
No Data Available
Purity
>95% (GC)
Smiles
O=C(/C=C(C(OCCCC)=O)\CC(OCCCC)=O)OCCCC
Molecular Formula
C18 H30 O6
Molecular Weight
342.43
InChI
InChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13+
Additionnal Information
IUPAC name: tributyl (E)-prop-1-ene-1,2,3-tricarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Tributyl (1E)-1-propene-1,2,3-tricarboxylate

tributyl (E)-prop-1-ene-1,2,3-tricarboxylate has been reported in Artemisia baldshuanica with data available.

CAS Number343599-72-4
PubChem CID6538445
IUPAC Nametributyl (E)-prop-1-ene-1,2,3-tricarboxylate
Molecular FormulaC18H30O6
Molecular Weight342.4
XLogP3.8
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count24
Formal Charge0
Complexity414
SMILES
CCCCOC(=O)C/C(=C\C(=O)OCCCC)/C(=O)OCCCC
InChI
InChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3/b15-13+
InChIKey
BANLNYYTSYHBAP-FYWRMAATSA-N
Chemical Structure
2D Structure
2D structure of Tributyl (1E)-1-propene-1,2,3-tricarboxylate
CAS: 343599-72-4
CID: 6538445
Formula: C18H30O6
MW: 342.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.4
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass342.20423867
Monoisotopic Mass342.20423867
Topological Polar Surface Area78.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity414
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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