tris(2-ethylhexyl) phosphate

C24H51O4P — CID 6537

IUPACtris(2-ethylhexyl) phosphate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
InChIKeyGTVWRXDRKAHEAD-UHFFFAOYSA-N
MW434.64 g/mol
LogP8.79
Rot. Bonds21

About tris(2-ethylhexyl) phosphate

tris(2-ethylhexyl) phosphate (PubChem CID 6537) has the molecular formula C24H51O4P and a molecular weight of 434.64 g/mol. Its IUPAC name is tris(2-ethylhexyl) phosphate.

Molecular Properties

Compound Nametris(2-ethylhexyl) phosphate
PubChem CID6537
Molecular FormulaC24H51O4P
Molecular Weight434.64 g/mol
Exact Mass434.35
IUPAC Nametris(2-ethylhexyl) phosphate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
InChIKeyGTVWRXDRKAHEAD-UHFFFAOYSA-N
XLogP8.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Bis(2-ethylhexyl) phosphate
CID 9275
2-Ethylhexyl dihydrogen phosphate
CID 14050
Bis(2-ethylhexyl) hydrogen phosphite
CID 6327514
1-Hexanol, 3,5,5-trimethyl-, hydrogen phosphate
CID 96179
Tris(2-ethylhexyl) phosphite
CID 9320
Bis(2-ethylhexyl) 2-ethylhexylphosphonate
CID 78952
Bis(2-ethylhexyl) phosphorodithioate
CID 22062
2-Ethylhexyl phosphonic acid mono-2-ethylhexyl ester
CID 85771
Diisooctyl phosphate
CID 103474
Bis(2-ethylhexyl) sodium phosphate
CID 23683737
Disodium 2-ethylhexyl phosphate
CID 85860
Isooctyl monophosphate
CID 106625

Frequently Asked Questions

What is the IUPAC name of tris(2-ethylhexyl) phosphate?
The IUPAC name of tris(2-ethylhexyl) phosphate (CID 6537) is tris(2-ethylhexyl) phosphate.
What is the SMILES notation for tris(2-ethylhexyl) phosphate?
The canonical SMILES for tris(2-ethylhexyl) phosphate is CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of tris(2-ethylhexyl) phosphate?
The InChIKey is GTVWRXDRKAHEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3.
What are the key properties of tris(2-ethylhexyl) phosphate?
tris(2-ethylhexyl) phosphate has a molecular weight of 434.64 g/mol, XLogP of 8.79, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethylhexyl) phosphate is sourced from PubChem (CID 6537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).