(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate

D-Glucitol, 1,4:3,6-dianhydro-, 2,5-dioctanoate
D-Glucitol, 1,4:3,6-dianhydro-, dioctanoate
Isosorbide dicaprylate
Isosorbide dioctanoate
Synovea DOI

Property	Value
InChI2D key string chemrof:inchi2d_key_string	BIOGOMUNGWOQHV-GMQQQROESA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string	CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC
IUPAC name chemrof:IUPAC_name	(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate
Molecular formula chemrof:molecular_formula	C22H38O6
Molecular mass chemrof:molecular_mass	398.54
Monoisotopic mass chemrof:monoisotopic_mass	398.266839
SMILES string chemrof:smiles_string	CCCCCCCC(=O)OC1COC2C(OC(=O)CCCCCCC)COC12

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=64896-70-4	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.115.402	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID60215219	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0IK29C4889	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.148.438C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/10501064	enrich_references.pubchem_compound
rxnav.nlm.nih.gov	https://rxnav.nlm.nih.gov/id/rxnorm/2002720	enrich_references.pubchem_identifier_url
wikidata.org	https://www.wikidata.org/wiki/Q27236832	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
fd1904a0-15a4-4a9e-996c-e657b2c8c042	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
74a20b20-e975-4431-8b4b-b92bb9242f99	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
0000b186-aea3-4c0a-b0c2-c284de7cdf92	Environmental → Air → Indoor	EF 3.1	kg	4
7b7e3004-3ea7-497c-a7b2-9b2839afd767	Environmental → Air → Long-term	EF 3.1	kg	0
0a80271d-4ab0-447d-800b-c45f3188b122	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
47f0eb7c-9dca-4c74-b83d-512ce08a1c16	Environmental → Air → Unknown	EF 3.1	kg	4
79f25f9d-c01a-4445-9666-7122d7f00cbf	Environmental → Ground → Agricultural	EF 3.1	kg	4
4c4aa827-af18-4626-8048-18f02eac42d0	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
e5d41257-59bb-41b8-b173-e354c61ea649	Environmental → Ground → Unknown	EF 3.1	kg	4
81348e8d-62c6-4715-b6b6-f199d09b76f3	Environmental → Water → Long-term	EF 3.1	kg	0
0088e11d-69f4-46b0-9a03-bacda37fddd4	Environmental → Water → Ocean	EF 3.1	kg	4
694ab11e-891d-4787-914a-32eae31eaa4d	Environmental → Water → Surface water	EF 3.1	kg	4
9541c476-7850-48c6-a8b9-c261382c5c68	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (56 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-5f8b6e3bff593a3d",
  "prefLabel": [
    {
      "@value": "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate",
      "@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": "D-Glucitol, 1,4:3,6-dianhydro-, 2,5-dioctanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "D-Glucitol, 1,4:3,6-dianhydro-, dioctanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isosorbide dicaprylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isosorbide dioctanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Synovea DOI",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C22H38O6"
      ],
      "attested_by": {
        "C22H38O6": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10501064"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BIOGOMUNGWOQHV-GMQQQROESA-N"
      ],
      "attested_by": {
        "BIOGOMUNGWOQHV-GMQQQROESA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10501064"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCC(=O)OC1COC2C(OC(=O)CCCCCCC)COC12"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate"
        ]
      },
      "attested_by": {
        "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        398.54
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "398.54": [
          "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": [
        398.266839
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "398.266839": [
          "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/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.148.438C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.115.402",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60215219",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0IK29C4889",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10501064",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[64896-70-4]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/2002720",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27236832",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0000b186-aea3-4c0a-b0c2-c284de7cdf92",
    "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": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "64896-70-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "807-840-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=807-840-4"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard