Triethyl 2-acetylcitrate

CAT: 0024-sc-237295Size: 500 mLDry Ice: NoHazardous: No

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CAT#:0024-sc-237295Size:500 mL

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CAS Number

77-89-4

Chemical Information

Acetyl Triethyl Citrate

structure in first source

CAS Number	77-89-4
PubChem CID	6504
IUPAC Name	triethyl 2-acetyloxypropane-1,2,3-tricarboxylate
Molecular Formula	C14H22O8
Molecular Weight	318.32
XLogP	0.6
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Heavy Atom Count	22
Formal Charge	0
Complexity	395

SMILES

CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)OC(=O)C

InChI

InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3

InChIKey

WEAPVABOECTMGR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 77-89-4

CID: 6504

Formula: C14H22O8

MW: 318.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	318.32
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	318.13146766
Monoisotopic Mass	318.13146766
Topological Polar Surface Area	105 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	395
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-229580	Trihexyl O-acetylcitrate
sc-237254	Tributyl O-acetylcitrate
sc-229568	Triethyl 2-phosphonobutyrate
sc-272713	Triethyl 2-phosphonopentanoate
sc-255697	Triethyl 2-phosphonopropionate
sc-253747	Triethyl 2-fluoro-2-phosphonoacetate
sc-237297	Triethyl 2,2-dichloro-2-phosphonoacetate
sc-237293	Triethyl 1,1,2-ethanetricarboxylate
sc-486384	Triethyl Orthodichloroacetate
sc-251320A	Triethyl citrate

Catalog	Name
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291206-01	Triethyl 2-chloro-2-phosphonoacetate
OR1015321-01	Triethyl 1,1,2-Ethanetricarboxylate
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