Bis(2-ethylhexyl)octylphosphonate

Bis(2-Ethylhexyl) octanephosphonate
Bis(2-ethylhexyl) P-octylphosphonate
Phosphonic acid, octyl-, bis(2-ethylhexyl) ester
Phosphonic acid, P-octyl-, bis(2-ethylhexyl) ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	ALVKGSGIVCHADB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C24H51O3P/c1-6-11-14-15-16-17-20-28(25,26-21-23(9-4)18-12-7-2)27-22-24(10-5)19-13-8-3/h23-24H,6-22H2,1-5H3
IUPAC name chemrof:IUPAC_name	Bis(2-ethylhexyl)octylphosphonate
Molecular formula chemrof:molecular_formula	C24H51O3P
Molecular mass chemrof:molecular_mass	418.643
Monoisotopic mass chemrof:monoisotopic_mass	418.357582
SMILES string chemrof:smiles_string	CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=52894-02-7	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.111.803	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID701289775	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/19850627	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q126612004	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
230795ee-5714-4996-acc9-d4d9b551c72e	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
d6f40732-46a1-43ad-a17c-0b1cdba98e4c	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
32b4711b-04b5-4fe5-aae7-6de035fee40b	Environmental → Air → Indoor	EF 3.1	kg	2
04c91e91-750c-461c-81e3-35aec552408b	Environmental → Air → Long-term	EF 3.1	kg	0
9e82b69b-d322-4f69-aab6-72da5f241c87	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
c15557b8-1737-40c3-81ea-204b6c44bc3e	Environmental → Air → Unknown	EF 3.1	kg	2
d7ae7366-25c9-45c2-ad86-870f107a1815	Environmental → Ground → Agricultural	EF 3.1	kg	2
0e28376d-e11f-4d5c-b3ec-12a77d984bf5	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
6aeb14c1-3da2-4d2d-826a-fe2b9a6edded	Environmental → Ground → Unknown	EF 3.1	kg	2
fcd28293-20ce-4510-9e95-73a8d4ffab2c	Environmental → Water → Long-term	EF 3.1	kg	0
b25927cf-fe3e-4fe5-8904-a6116a6f6bdf	Environmental → Water → Ocean	EF 3.1	kg	2
48575ea9-9a64-49b5-b843-a413a8f13335	Environmental → Water → Surface water	EF 3.1	kg	2
a8a2624d-383d-44cb-a65b-ffaaa2a4d056	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-ccf0a7e6dd7554ba",
  "prefLabel": [
    {
      "@value": "Bis(2-ethylhexyl)octylphosphonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Bis(2-Ethylhexyl) octanephosphonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52894-02-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52894-02-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bis(2-ethylhexyl) P-octylphosphonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52894-02-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52894-02-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphonic acid, octyl-, bis(2-ethylhexyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52894-02-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52894-02-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphonic acid, P-octyl-, bis(2-ethylhexyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:52894-02-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=52894-02-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C24H51O3P"
      ],
      "attested_by": {
        "C24H51O3P": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:19850627"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ALVKGSGIVCHADB-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "ALVKGSGIVCHADB-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:19850627"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Bis(2-ethylhexyl)octylphosphonate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C24H51O3P/c1-6-11-14-15-16-17-20-28(25,26-21-23(9-4)18-12-7-2)27-22-24(10-5)19-13-8-3/h23-24H,6-22H2,1-5H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Bis(2-ethylhexyl)octylphosphonate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C24H51O3P/c1-6-11-14-15-16-17-20-28(25,26-21-23(9-4)18-12-7-2)27-22-24(10-5)19-13-8-3/h23-24H,6-22H2,1-5H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Bis(2-ethylhexyl)octylphosphonate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Bis(2-ethylhexyl)octylphosphonate"
        ]
      },
      "attested_by": {
        "Bis(2-ethylhexyl)octylphosphonate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        418.643
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "418.643": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        418.357582
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCP(=O)(OCC(CC)CCCC)OCC(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "418.357582": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.111.803",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19850627;CAS:52894-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52894-02-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=52894-02-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19850627;CAS:52894-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52894-02-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID701289775",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19850627;CAS:52894-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52894-02-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/19850627",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19850627;CAS:52894-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[52894-02-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126612004",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:19850627;CAS:52894-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[52894-02-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "04c91e91-750c-461c-81e3-35aec552408b",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "52894-02-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=52894-02-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=52894-02-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "417-170-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=417-170-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Bis(2-ethylhexyl)octylphosphonate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard