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Tributyl O-Acetylcitrate

CAT: 0572-TRC-T772950-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-T772950-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
77-90-7
Synonyms
Tributyl Acetylcitrate; 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, tributyl ester (9CI); Citric acid, tributyl ester, acetate (6CI,7CI,8CI); 2-Acetoxy-1,2,3-propanetricarboxylic acid tributyl ester; ATBC; Acetyl butyl citrate; Acetyl tri-n-butyl citrate; Acetyl tributyl citrate; Acetyl tris-n-butyl citrate; Acetylcitric acid tributyl ester; Blo-trol; Citroflex 4A-S; Citroflex A; Citroflex A 4; Citrofol BII; Estaflex ATC; Kanatol 3400AC; Monocizer ATBC; Morflex ATBC; NSC 3894; Pacizer 6412; Sansocizer ATBC; Scandinol SP 22; Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic acid; Tributyl 2-acetoxy-1,2,3-propanetricarboxylate; Tributyl 2-acetyl citrate; Tributyl O-acetylcitrate; Tributyl acetylcitrate; Tributyl citrate acetate
Hazard Statement
No Data Available
Purity
>95% (GC)
Smiles
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC
Molecular Formula
C20 H34 O8
Molecular Weight
402.48
InChI
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
Additionnal Information
IUPAC name: tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Acetyl Tributyl Citrate

Acetyl tributyl citrate is an organooxygen compound. It is functionally related to a tetracarboxylic acid.

CAS Number77-90-7
PubChem CID6505
IUPAC Nametributyl 2-acetyloxypropane-1,2,3-tricarboxylate
Molecular FormulaC20H34O8
Molecular Weight402.5
XLogP3.3
Topological Polar Surface Area105
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Heavy Atom Count28
Formal Charge0
Complexity476
SMILES
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
InChI
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
InChIKey
QZCLKYGREBVARF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetyl Tributyl Citrate
CAS: 77-90-7
CID: 6505
Formula: C20H34O8
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Exact Mass402.22536804
Monoisotopic Mass402.22536804
Topological Polar Surface Area105 Ų
Heavy Atom Count28
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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