Tributyl Acetylcitrate Impurity 5

CAT: 1299-RM-T022105-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T022105-01Size:10 mg

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CAS Number

16496-37-0

Synonyms

Triethyl 1-hydroxypropane-1,2,3-tricarboxylate

Molecular Formula

C12H20O7

Molecular Weight

276.29

Target Alternative Name

Tributyl Acetylcitrate

Product Name Synonym

Triethyl 1-hydroxypropane-1,2,3-tricarboxylate

Chemical Information

Triethyl isocitrate

CAS Number	16496-37-0
PubChem CID	11403129
IUPAC Name	triethyl 1-hydroxypropane-1,2,3-tricarboxylate
Molecular Formula	C12H20O7
Molecular Weight	276.28
XLogP	0.3
Topological Polar Surface Area	99.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Heavy Atom Count	19
Formal Charge	0
Complexity	313

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

CAS: 16496-37-0

CID: 11403129

Formula: C12H20O7

MW: 276.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.28
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	276.12090297
Monoisotopic Mass	276.12090297
Topological Polar Surface Area	99.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	313
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-T022104-01	Tributyl Acetylcitrate Impurity 4
RM-T022101-01	Tributyl Acetylcitrate EP Impurity A
RM-T022100-01	Tributyl Acetylcitrate
RM-T022103-01	Tributyl Acetylcitrate EP Impurity C
RM-T022102-01	Tributyl Acetylcitrate EP Impurity B
RM-B702001-01	Butyl Acetate; Tributyl Acetylcitrate EP Impurity E
RM-B701400-01	1-Butanol; Tri-N-Butyl Phosphate EP Impurity C; Tributyl Acetylcitrate EP Impurity D
RM-G271005-01	Gc376 Impurity 5; Nirmatrelvir Impurity
RM-A463005-01	Andrographolide Impurity 5
RM-D201927-01	5β-Dutasteride Impurity