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Ethanol, 2,2'-(dodecylimino)bis-, 2-ethylhexyl phosphate (1:1) (salt)

PubChem CID
91668163
Structure
Ethanol, 2,2'-(dodecylimino)bis-, 2-ethylhexyl phosphate (1:1) (salt)_small.png
Molecular Formula
Synonyms
  • UNII-9069L9FV3V
  • 9069L9FV3V
  • Ethanol, 2,2'-(dodecylimino)bis-, 2-ethylhexyl phosphate (1:1) (salt)
  • 173104-12-6
  • N-lauryldiethanolamine 2-ethylhexylphosphate
Molecular Weight
483.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2015-04-18
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethanol, 2,2'-(dodecylimino)bis-, 2-ethylhexyl phosphate (1:1) (salt).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

2-[dodecyl(2-hydroxyethyl)amino]ethanol;2-ethylhexyl dihydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C16H35NO2.C8H19O4P/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19;1-3-5-6-8(4-2)7-12-13(9,10)11/h18-19H,2-16H2,1H3;8H,3-7H2,1-2H3,(H2,9,10,11)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

CCSZFGAULWOMJD-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCCCCCCCCCN(CCO)CCO.CCCCC(CC)COP(=O)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C24H54NO6P
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

173104-12-6

2.3.2 UNII

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
483.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
483.36887544 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
483.36887544 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
110Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
324
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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 2021.10.14)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    Phosphoric acid, MONO(2-ethylhexyl) ester, compd. with 2,2'-(dodecylimino)bis(ethanol) (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0173104126
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    N-LAURYLDIETHANOLAMINE 2-ETHYLHEXYLPHOSPHATE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9069L9FV3V
  3. Wikidata
    N-lauryldiethanolamine 2-ethylhexylphosphate
    https://www.wikidata.org/wiki/Q27271290
  4. PubChem
CONTENTS