Consensus flow list

Identity

Type
Molecular complex
CAS
70693-32-2
EC
274-764-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for Decanoic Acid, Mixed Esters With Neopentyl Glycol And Octanoic Acid

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PDYOTPOJFZAOIS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H20O2.C8H16O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-7H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name capric acid;caprylic acid;2,2-dimethylpropane-1,3-diol, decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid
Molecular formula chemrof:molecular_formula C23H48O6
Molecular mass chemrof:molecular_mass 420.631
Monoisotopic mass chemrof:monoisotopic_mass 420.345089
SMILES string chemrof:smiles_string CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO

Known URLs

5

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=70693-32-2 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.067.946 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/116802 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1307100 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q126615919 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9886b20e-c896-4ad1-8e7e-e8dcb88af1eb Environmental → Air → Aircraft cruise height EF 3.1 kg 4
322b77ba-55ee-4080-844d-ef07b380db67 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
eb57d473-2d02-439f-a9ee-af4c13f98d32 Environmental → Air → Indoor EF 3.1 kg 4
21098b9c-a4c6-47f4-affe-5b52a177a9be Environmental → Air → Long-term EF 3.1 kg 0
6d799167-9ae1-4fac-89ea-e20fb25c719d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
380e79a9-efdd-491a-87e9-b1cb8c728817 Environmental → Air → Unknown EF 3.1 kg 4
567092b0-e739-4e2a-815f-29a357073ad3 Environmental → Ground → Agricultural EF 3.1 kg 4
7a2de0bf-6837-438b-9b42-fd97de44a397 Environmental → Ground → Non-agricultural EF 3.1 kg 4
26979676-47d6-4623-bef4-a25f3ec8e971 Environmental → Ground → Unknown EF 3.1 kg 4
33246de5-9f2e-4c25-9ca0-421d34a2e4e1 Environmental → Water → Long-term EF 3.1 kg 0
53bac5e7-ae1a-4624-81c9-281dab092c00 Environmental → Water → Ocean EF 3.1 kg 4
ad0bfee5-94af-4663-bf6a-d8b81c46c283 Environmental → Water → Surface water EF 3.1 kg 4
8c436495-6c19-4112-ab8f-7bff821acc48 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a2d2216533f6546c",
  "prefLabel": [
    {
      "@value": "Decanoic Acid, Mixed Esters With Neopentyl Glycol And Octanoic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
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      "@value": [
        "C23H48O6"
      ],
      "attested_by": {
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PDYOTPOJFZAOIS-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
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        },
        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "attested_by": {
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      },
      "rdfs:label": "SMILES",
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          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
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        "InChI=1S/C10H20O2.C8H16O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-5(2,3-6)4-7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-7H,3-4H2,1-2H3"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChI",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
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          ]
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      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "capric acid;caprylic acid;2,2-dimethylpropane-1,3-diol",
        "decanoic acid;2,2-dimethylpropane-1,3-diol;octanoic acid"
      ],
      "attested_by": {
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        ],
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        ]
      },
      "rdfs:label": "IUPAC name",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO"
          ]
        }
      ],
      "attested_by": {
        "420.631": [
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        ]
      },
      "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": [
        420.345089
      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(C)(CO)CO"
          ]
        }
      ],
      "attested_by": {
        "420.345089": [
          "rdkit_post_consensus",
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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  },
  "references": [
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  "created_from": {
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    "seed_uuid": "21098b9c-a4c6-47f4-affe-5b52a177a9be",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
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      "provenance": {
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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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      "provenance": {
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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/MolecularComplex"
  ]
}

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