Consensus flow list

Identity

Type
Molecular complex
CAS
71010-76-9
EC
275-118-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for Tetra-esterification Products Of Nc5, C7, C8, C10 Fatty Acids With Pentaerythritol

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZIRMEZKEFPNOEV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H20O2.C8H16O2.C7H14O2.C5H12O4.C5H10O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9;1-2-3-4-5(6)7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);2-6H2,1H3,(H,8,9);6-9H,1-4H2;2-4H2,1H3,(H,6,7)
IUPAC name chemrof:IUPAC_name 2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;heptanoic acid;octanoic acid;pentanoic acid, capric acid;caprylic acid;2,2-dimethylolpropane-1,3-diol;enanthic acid;valeric acid
Molecular formula chemrof:molecular_formula C35H72O12
Molecular mass chemrof:molecular_mass 684.949
Monoisotopic mass chemrof:monoisotopic_mass 684.502378
SMILES string chemrof:smiles_string CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCC(=O)O.CCCCC(=O)O.C(C(CO)(CO)CO)O

Known URLs

3

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=71010-76-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.068.268 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/172700 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
719e98e7-9098-4e36-b4ee-09444106dd91 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6937235b-98b2-46f9-aee5-bac962bc688c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
48fee8a2-f194-43e8-b6d9-6f555f6b2258 Environmental → Air → Indoor EF 3.1 kg 4
59488b9e-4e43-44f3-8ff8-331eda29e75e Environmental → Air → Long-term EF 3.1 kg 0
aa2e2756-7474-4be6-a327-96f18012b9b5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a16ccc45-8cdd-49b2-8257-a6d9a11d4dfc Environmental → Air → Unknown EF 3.1 kg 4
304abbe9-b6a7-4766-a914-fe52ff439b4a Environmental → Ground → Agricultural EF 3.1 kg 4
8e5d02ec-6157-48d2-9900-a1395c1b4755 Environmental → Ground → Non-agricultural EF 3.1 kg 4
cd80b534-105d-46bf-86a6-dc47a3fa27dd Environmental → Ground → Unknown EF 3.1 kg 4
2ce9080c-c58d-428b-8f35-355930d0b489 Environmental → Water → Long-term EF 3.1 kg 0
154aae47-782e-49ed-9625-8380fe3b4597 Environmental → Water → Ocean EF 3.1 kg 4
c229aae8-6cd6-44bc-a6e7-70aa05fc7a6b Environmental → Water → Surface water EF 3.1 kg 4
2f72c823-e544-4088-b341-f35f2cad287a Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-c7b4999948ddd439",
  "prefLabel": [
    {
      "@value": "Tetra-esterification Products Of Nc5, C7, C8, C10 Fatty Acids With Pentaerythritol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Decanoic acid, mixed esters with heptanoic acid, octanoic acid, pentaerythritol and valeric acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C35H72O12"
      ],
      "attested_by": {
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        ]
      },
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      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "rdfs:label": "InChIKey",
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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.CCCCCCC(=O)O.CCCCC(=O)O.C(C(CO)(CO)CO)O"
          ]
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
        "InChI=1S/C10H20O2.C8H16O2.C7H14O2.C5H12O4.C5H10O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-2-3-4-5-6-7(8)9;6-1-5(2-7,3-8)4-9;1-2-3-4-5(6)7/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);2-6H2,1H3,(H,8,9);6-9H,1-4H2;2-4H2,1H3,(H,6,7)"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;heptanoic acid;octanoic acid;pentanoic acid",
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      ],
      "attested_by": {
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        ],
        "capric acid;caprylic acid;2,2-dimethylolpropane-1,3-diol;enanthic acid;valeric acid": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "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:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCC(=O)O.CCCCC(=O)O.C(C(CO)(CO)CO)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCC(=O)O.CCCCC(=O)O.C(C(CO)(CO)CO)O"
          ]
        }
      ],
      "attested_by": {
        "684.949": [
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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": {
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      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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  },
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      }
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "154aae47-782e-49ed-9625-8380fe3b4597",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
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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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      ],
      "provenance": {
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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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