Consensus flow list

Identity

Type
Neutral molecule
CAS
1680-31-5
EC
434-850-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Dioctyl Carbonate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PKPOVTYZGGYDIJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
IUPAC name chemrof:IUPAC_name Dioctyl Carbonate
Molecular formula chemrof:molecular_formula C17H34O3
Molecular mass chemrof:molecular_mass 286.456
Monoisotopic mass chemrof:monoisotopic_mass 286.250795
SMILES string chemrof:smiles_string CCCCCCCCOC(=O)OCCCCCCCC

Known URLs

9

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=1680-31-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.103.306 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.130.187 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9075115 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/609A3V1SUA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.700.172H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9904000 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1372926 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27263196 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a05eb571-68f0-49c9-9e53-1fa8af9ee6a8 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d276bf97-a72d-4d23-9e1b-87df1616a9f5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
1d3ad4e1-8833-42b2-9a27-5cce69e0525c Environmental → Air → Indoor EF 3.1 kg 4
4ca3dfc9-6336-45d3-ba8b-830d5df5f3a3 Environmental → Air → Long-term EF 3.1 kg 0
ec4de51a-44d3-4d51-8e0e-ffb8263fc65c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4577373b-2c18-4e54-8b26-56013e65d0a9 Environmental → Air → Unknown EF 3.1 kg 4
3be5725b-83af-465f-9d4b-90527ca5f086 Environmental → Ground → Agricultural EF 3.1 kg 4
7eb4e61d-99ff-424e-bfd9-3c1b40955f49 Environmental → Ground → Non-agricultural EF 3.1 kg 4
3b9d9785-cc0d-4437-8f97-fbe449946a32 Environmental → Ground → Unknown EF 3.1 kg 4
4d16d7ba-8629-4ecd-8271-eb4ebdfd17f9 Environmental → Water → Long-term EF 3.1 kg 0
21429f44-d03f-4f7b-8633-acbf544e0815 Environmental → Water → Ocean EF 3.1 kg 4
f40585c2-8d97-4582-abed-ba1fb8a6b014 Environmental → Water → Surface water EF 3.1 kg 4
08804c99-1eee-4853-80bd-7c7449709e84 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-fa0e79d880e76170",
  "prefLabel": [
    {
      "@value": "Dioctyl Carbonate",
      "@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": "Carbonic acid, dioctyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1680-31-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1680-31-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cetiol CC",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1680-31-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1680-31-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cetiol DD",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1680-31-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1680-31-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dicaprylyl carbonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1680-31-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1680-31-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C17H34O3"
      ],
      "attested_by": {
        "C17H34O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCOC(=O)OCCCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PKPOVTYZGGYDIJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCOC(=O)OCCCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCOC(=O)OCCCCCCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCOC(=O)OCCCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCOC(=O)OCCCCCCCC": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3"
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCOC(=O)OCCCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Dioctyl Carbonate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Dioctyl Carbonate"
        ]
      },
      "attested_by": {
        "Dioctyl Carbonate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        286.456
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCOC(=O)OCCCCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCOC(=O)OCCCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "286.456": [
          "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": [
        286.250795
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCOC(=O)OCCCCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCOC(=O)OCCCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "286.250795": [
          "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=J1.700.172H",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.by_cas[1680-31-5]"
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    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08804c99-1eee-4853-80bd-7c7449709e84",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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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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