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Bis(2-ethylhexyl) hydrogen phosphate;2-methylundecan-2-amine

PubChem CID
109195
Structure
Bis(2-ethylhexyl) hydrogen phosphate;2-methylundecan-2-amine_small.png
Molecular Formula
Molecular Weight
507.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bis(2-ethylhexyl) hydrogen phosphate;2-methylundecan-2-amine.png

1.2 3D Status

Conformer generation is disallowed since too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis(2-ethylhexyl) hydrogen phosphate;2-methylundecan-2-amine
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C16H35O4P.C12H27N/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-4-5-6-7-8-9-10-11-12(2,3)13/h15-16H,5-14H2,1-4H3,(H,17,18);4-11,13H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JNOZZGNRZOJTNW-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCC(C)(C)N.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C28H62NO4P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
507.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
507.44164646 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
507.44164646 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
81.8Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
367
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

CONTENTS