Butyryl trihexyl citrate

CAT: 0926-HDA46979Size: 1000 gDry Ice: NoHazardous: No

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CAT#:0926-HDA46979Size:1000 g

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CAS Number

82469-79-2

Smiles

CCCCCCOC (=O) CC (CC (=O) OCCCCCC) (C (=O) OCCCCCC) OC (=O) CCC

Molecular Formula

C28H50O8

Molecular Weight

514.7 g/mol

Controlled

Chemical Information

Butyryl trihexyl citrate

CAS Number	82469-79-2
PubChem CID	133914
IUPAC Name	trihexyl 2-butanoyloxypropane-1,2,3-tricarboxylate
Molecular Formula	C28H50O8
Molecular Weight	514.7
XLogP	7.4
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	27
Heavy Atom Count	36
Formal Charge	0
Complexity	589

SMILES

CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC

InChI

InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3

InChIKey

GWVUTNGDMGTPFE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 82469-79-2

CID: 133914

Formula: C28H50O8

MW: 514.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	514.7
XLogP3	7.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	27
Exact Mass	514.35056855
Monoisotopic Mass	514.35056855
Topological Polar Surface Area	105 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	589
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
IKA86454-01	Trihexyl (tetradecyl) phosphonium chloride
FB34825-01	Butyryl chloride
GBA88641-01	AMMONIUM BISMUTH CITRATE (bismuth ammonium citrate)
FF47107-01	Ferric citrate
FB19371-01	Butamirate citrate
HAA59979-01	Enclomiphene citrate
FT64082-01	Tetrodotoxin citrate
FT61225-01	Tributyl Citrate
FT33331-01	Trimethyl citrate
FT32122-01	Tamoxifen citrate

Catalog	Name
sc-484866	Trihexyl Phosphite
T212409-01	Trihexyl phosphate
OR1078758-01	Trihexyl Borate
sc-229580	Trihexyl O-acetylcitrate
TRC-T794765-1G	Trihexyl Phosphate (>90%)
OR1078611-01	Trihexyl O-Butyrylcitrate
OR1101505-01	Trihexyl (Tetradecyl) Phosphoniumdecanoate
OR1028889-01	Trihexyl (Tetradecyl) Phosphonium Chloride
RG-E140424-01	Butyryl bromide
TRC-B810510-50G	Butyryl Chloride