Tributyl Acetylcitrate EP Impurity B

CAT: 1299-RM-T022102-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T022102-01Size:10 mg

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CAS Number

7568-58-3

Synonyms

Tributyl propene-1,2,3-tricarboxylate

Molecular Formula

C18H30O6

Molecular Weight

342.43

Target Alternative Name

Tributyl Acetylcitrate

Product Name Synonym

Tributyl propene-1,2,3-tricarboxylate

Chemical Information

Tributyl aconitate

CAS Number	7568-58-3
PubChem CID	5370335
IUPAC Name	tributyl (Z)-prop-1-ene-1,2,3-tricarboxylate
Molecular Formula	C18H30O6
Molecular Weight	342.4
XLogP	3.8
Topological Polar Surface Area	78.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	16
Heavy Atom Count	24
Formal Charge	0
Complexity	414

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-SQFISAMPSA-N

Chemical Structure

2D Structure

CAS: 7568-58-3

CID: 5370335

Formula: C18H30O6

MW: 342.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.4
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	16
Exact Mass	342.20423867
Monoisotopic Mass	342.20423867
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	414
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-T022101-01	Tributyl Acetylcitrate EP Impurity A
RM-T022103-01	Tributyl Acetylcitrate EP Impurity C
RM-B702001-01	Butyl Acetate; Tributyl Acetylcitrate EP Impurity E
RM-T022105-01	Tributyl Acetylcitrate Impurity 5
RM-T022104-01	Tributyl Acetylcitrate Impurity 4
RM-T022100-01	Tributyl Acetylcitrate
RM-B701400-01	1-Butanol; Tri-N-Butyl Phosphate EP Impurity C; Tributyl Acetylcitrate EP Impurity D
RM-I140401-01	Indometacin EP Impurity A; Bezafibrate EP Impurity B; Acemetacin EP Impurity A; Clopamide EP Impurity B
RM-C061202-01	Cefalexin EP Impurity B; Cefadroxil EP Impurity B; Cefradine EP Impurity A
RM-O132302-01	Omeprazole EP Impurity B; Esomeprazole EP Impurity B