← Back to consensus flows

dodecyl benzoate

UUID 9b1a8f7e-4a99-4990-a183-bd619704a015
Flow Object IDfo-509b72e05afa9b1d
Source EF 3.1
Context Environmental → Air → Ground level → Rural (<1000 people/square mile)
CAS Numbers 68411-27-8
EC Numbers 270-112-4
prefLabel ⓘ
Language Value Provenance
en dodecyl benzoate
altLabel ⓘ
Language Value Provenance
en Benzoic acid, C<sub>12-15</sub>-alkyl esters
References
Shared Properties
Predicate Value
InChIKey DLAHAXOYRFRPFQ-UHFFFAOYSA-N, QEWJMCDXPTUEBT-UHFFFAOYSA-M
InChI InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3, InChI=1S/C39H41N3O6S2.Na/c1-4-40-34-17-15-33(16-18-34)38-23-14-32(26-39(38)50(46,47)48)28-42(6-3)36-21-12-30(13-22-36)24-29-10-19-35(20-11-29)41(5-2)27-31-8-7-9-37(25-31)49(43,44)45;/h7-26,40H,4-6,27-28H2,1-3H3,(H-,43,44,45,46,47,48);/q;+1/p-1
IUPAC name benzoic acid dodecyl ester, benzoic acid lauryl ester, dodecyl benzoate, sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]besylate, sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate, sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]methyl]anilino]methyl]benzenesulfonate, sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate, sodium 2-[4-(ethylamino)phenyl]-5-[[ethyl-[4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]phenyl]amino]methyl]benzenesulfonate
Molecular formula C19H30O2, C39H40N3NaO6S2
SMILES CCCCCCCCCCCCOC(=O)C1=CC=CC=C1, CCNC1=CC=C(C=C1)C2=C(C=C(C=C2)CN(CC)C3=CC=C(C=C3)C=C4C=CC(=[N+](CC)CC5=CC(=CC=C5)S(=O)(=O)[O-])C=C4)S(=O)(=O)[O-].[Na+]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 9b1a8f7e-4a99-4990-a183-bd619704a015 benzoic acid, c12-15-alkyl esters

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 benzoic acid, c12-15-alkyl esters Emissions/Emissions to air/Emissions to air, unspecified (long-term) kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; added Common Chemistry CAS names as altLabel: Benzoic acid, C<sub>12-15</sub>-alkyl esters; object_uuid=fo-509b72e05afa9b1d
cas_match_labels 1 — consensus_match group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'68411-27-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-509b72e05afa9b1d: {'68411-27-8': 'exactMatch'}
prefLabel 1 — consensus_match group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.0323; pubchem_entropy=3.3232; current_score=4.3023; pubchem_score=3.4732; score_improvement=0.8291; threshold=0.400; min_margin=0.400; object_uuid=fo-509b72e05afa9b1d

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataGround level
population_densityRural (<1000 people/square mile)

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Benzoic Acid, C12-15-alkyl Esters', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'dodecyl benzoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:68411-27-8', 'name:dodecyl benzoate', 'https://pubchem.ncbi.nlm.nih.gov/compound/76204'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.0323; pubchem_entropy=3.3232; current_score=4.3023; pubchem_score=3.4732; score_improvement=0.8291; threshold=0.400; min_margin=0.400; object_uuid=fo-509b72e05afa9b1d
altLabel None [{'@value': 'Benzoic Acid, C12-15-alkyl Esters', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; added current EF name as altLabel when prefLabel differs; object_uuid=fo-509b72e05afa9b1d
altLabel [{'@value': 'Benzoic Acid, C12-15-alkyl Esters', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': 'Benzoic acid, C<sub>12-15</sub>-alkyl esters', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:68411-27-8', 'https://commonchemistry.cas.org/detail?cas_rn=68411-27-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; added Common Chemistry CAS names as altLabel: Benzoic acid, C<sub>12-15</sub>-alkyl esters; object_uuid=fo-509b72e05afa9b1d
cas_match_labels None {'68411-27-8': 'exactMatch'} group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'68411-27-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-509b72e05afa9b1d: {'68411-27-8': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "9b1a8f7e-4a99-4990-a183-bd619704a015",
  "name": null,
  "cas_numbers": [
    "68411-27-8"
  ],
  "ec_numbers": [
    "270-112-4"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Ground level",
    "population_density": "Rural (<1000 people/square mile)"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "9b1a8f7e-4a99-4990-a183-bd619704a015",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "9b1a8f7e-4a99-4990-a183-bd619704a015",
      "source_flow_name": "benzoic acid, c12-15-alkyl esters",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to air, unspecified (long-term)"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "dodecyl benzoate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68411-27-8",
          "name:dodecyl benzoate",
          "https://pubchem.ncbi.nlm.nih.gov/compound/76204"
        ],
        "prov:wasDerivedFrom": "pubchem preferred label selection"
      }
    }
  ],
  "_sources": {
    "prefLabel": "consensus_match",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-grle-ru10pesq",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C19H30O2",
        "C39H40N3NaO6S2"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204",
          "CID:105711"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DLAHAXOYRFRPFQ-UHFFFAOYSA-N",
        "QEWJMCDXPTUEBT-UHFFFAOYSA-M"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204",
          "CID:105711"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCCCCCCCOC(=O)C1=CC=CC=C1",
        "CCNC1=CC=C(C=C1)C2=C(C=C(C=C2)CN(CC)C3=CC=C(C=C3)C=C4C=CC(=[N+](CC)CC5=CC(=CC=C5)S(=O)(=O)[O-])C=C4)S(=O)(=O)[O-].[Na+]"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204",
          "CID:105711"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3",
        "InChI=1S/C39H41N3O6S2.Na/c1-4-40-34-17-15-33(16-18-34)38-23-14-32(26-39(38)50(46,47)48)28-42(6-3)36-21-12-30(13-22-36)24-29-10-19-35(20-11-29)41(5-2)27-31-8-7-9-37(25-31)49(43,44)45;/h7-26,40H,4-6,27-28H2,1-3H3,(H-,43,44,45,46,47,48);/q;+1/p-1"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204",
          "CID:105711"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "benzoic acid dodecyl ester",
        "benzoic acid lauryl ester",
        "dodecyl benzoate",
        "sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]besylate",
        "sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate",
        "sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]methyl]anilino]methyl]benzenesulfonate",
        "sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate",
        "sodium 2-[4-(ethylamino)phenyl]-5-[[ethyl-[4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]phenyl]amino]methyl]benzenesulfonate"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204",
          "CID:105711"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J306.841B",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.018.944",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.061.117",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:105711;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68411-27-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "68411-27-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID00987165",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:105711;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1062706",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N4F51K239A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/105711",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:105711;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68411-27-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/76204",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68411-27-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=626285",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1310548",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL472518",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27284544",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:76204;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82975359",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:105711;CAS:68411-27-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68411-27-8]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Benzoic acid, C<sub>12-15</sub>-alkyl esters",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68411-27-8",
          "https://commonchemistry.cas.org/detail?cas_rn=68411-27-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "68411-27-8": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/9b1a8f7e-4a99-4990-a183-bd619704a015",
        "skos:prefLabel": "benzoic acid, c12-15-alkyl esters",
        "context": "Emissions/Emissions to air/Emissions to air, unspecified (long-term)",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/9b1a8f7e-4a99-4990-a183-bd619704a015"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-509b72e05afa9b1d"
}