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Triethyl isocitrate

CAT: 0572-TRC-T833990-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T833990-500MGSize:500 mg
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CAS Number
16496-37-0
Synonyms
Triethyl isocitrate
Hazard Statement
No Data Available
Smiles
CCOC(=O)CC(C(O)C(=O)OCC)C(=O)OCC
Molecular Formula
C12 H20 O7
Molecular Weight
276.283
InChI
InChI=1S/C12H20O7/c1-4-17-9(13)7-8(11(15)18-5-2)10(14)12(16)19-6-3/h8,10,14H,4-7H2,1-3H3
Additionnal Information
IUPAC name: triethyl 1-hydroxypropane-1,2,3-tricarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Triethyl isocitrate
CAS Number16496-37-0
PubChem CID11403129
IUPAC Nametriethyl 1-hydroxypropane-1,2,3-tricarboxylate
Molecular FormulaC12H20O7
Molecular Weight276.28
XLogP0.3
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count19
Formal Charge0
Complexity313
SMILES
CCOC(=O)CC(C(C(=O)OCC)O)C(=O)OCC
InChI
InChI=1S/C12H20O7/c1-4-17-9(13)7-8(11(15)18-5-2)10(14)12(16)19-6-3/h8,10,14H,4-7H2,1-3H3
InChIKey
BFSUGKVPVMLOQN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Triethyl isocitrate
CAS: 16496-37-0
CID: 11403129
Formula: C12H20O7
MW: 276.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.28
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass276.12090297
Monoisotopic Mass276.12090297
Topological Polar Surface Area99.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity313
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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FT183827-01Triethyl isocitrate
AR-C07807-01Triethyl Isocitrate (Mixture of Diastereomers)
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FT75374-01Triethyl orthobenzoate
591669Triethyl citrate
HY-Y0677-01Triethyl phosphonoacetate
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RG-T180906-01Triethyl Phosphite
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