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2-(4-nonylphenoxy)acetic Acid

fo-e86387a691619c28

Identity

Type
Neutral molecule
CAS
3115-49-9
EC
221-486-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-(4-nonylphenoxy)acetic Acid

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NISAHDHKGPWBEM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
IUPAC name chemrof:IUPAC_name 2-(4-nonylphenoxy)acetic Acid
Molecular formula chemrof:molecular_formula C17H26O3
Molecular mass chemrof:molecular_mass 278.392
Monoisotopic mass chemrof:monoisotopic_mass 278.188195
SMILES string chemrof:smiles_string CCCCCCCCCc1ccc(OCC(=O)O)cc1

Known URLs

7

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=3115-49-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.019.533 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4062850 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VW0429MG8G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.656I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18380 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27292042 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1e9eed54-5af5-4142-b692-2851590b1fe3 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e148d99a-c24b-443b-94f9-415cdddd3937 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b452f5ab-bc78-4558-883b-88e139f83650 Environmental → Air → Indoor EF 3.1 kg 2
5108f1a0-156e-4649-88f4-69c8e435c772 Environmental → Air → Long-term EF 3.1 kg 0
83eacd9c-ed9c-4384-9782-190ea5d4237c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f4117c11-8412-41f8-b573-70fd4bb02207 Environmental → Air → Unknown EF 3.1 kg 2
aa69699d-0fb2-4fe9-9f9b-b62c2f6b9009 Environmental → Ground → Agricultural EF 3.1 kg 2
4875a898-effb-42f3-9126-ee7582c376ef Environmental → Ground → Non-agricultural EF 3.1 kg 2
441adb1c-89d4-4c35-b610-fcff735100ac Environmental → Ground → Unknown EF 3.1 kg 2
ab9c0e09-5710-4890-8dfe-b4bfa2ec2a31 Environmental → Water → Long-term EF 3.1 kg 0
b4c0d44d-0c97-4238-a2ec-545fd7b143fb Environmental → Water → Ocean EF 3.1 kg 2
7bf9b37d-2ce5-4749-a89b-35877b96a8bc Environmental → Water → Surface water EF 3.1 kg 2
8e794809-135f-4185-a39d-9beb118679e5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e86387a691619c28",
  "prefLabel": [
    {
      "@value": "2-(4-nonylphenoxy)acetic Acid",
      "@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": "(p-Nonylphenoxy)acetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3115-49-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3115-49-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Nonylphenoxyacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3115-49-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3115-49-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, (4-nonylphenoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3115-49-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, (p-nonylphenoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3115-49-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2-(4-nonylphenoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3115-49-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C17H26O3"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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      },
      "rdfs:label": "InChIKey",
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCc1ccc(OCC(=O)O)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCc1ccc(OCC(=O)O)cc1": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCc1ccc(OCC(=O)O)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-(4-nonylphenoxy)acetic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ]
      },
      "attested_by": {
        "2-(4-nonylphenoxy)acetic Acid": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC1=CC=C(C=C1)OCC(=O)O"
          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
        "278.392": [
          "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": [
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      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCc1ccc(OCC(=O)O)cc1"
          ]
        }
      ],
      "attested_by": {
        "278.188195": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.656I",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[3115-49-9]"
      }
    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[3115-49-9]"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.by_cas[3115-49-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27292042",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:wasDerivedFrom": "pubchem.identifiers[3115-49-9]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1e9eed54-5af5-4142-b692-2851590b1fe3",
    "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": {
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      "@value": [
        "3115-49-9"
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=3115-49-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "ec_numbers"
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    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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