Diisotridecyl Adipate (dita)

Adipic acid, diisotridecyl ester
Diisotridecyl adipate
Hexanedioic acid, 1,6-diisotridecyl ester
Hexanedioic acid, diisotridecyl ester
Isotridecyl alcohol, adipate (2:1)

Property	Value
InChI2D key string chemrof:inchi2d_key_string	KDUGNDDZXPJVCS-UHFFFAOYSA-M, WPUKZOKYKHYASK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C32H62O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-35-31(33)25-19-20-26-32(34)36-28-22-16-12-8-6-10-14-18-24-30(3)4/h29-30H,5-28H2,1-4H3
IUPAC name chemrof:IUPAC_name	Adipic acid, diisotridecyl ester
Molecular formula chemrof:molecular_formula	C19H35O4-, C32H62O4
SMILES string chemrof:smiles_string	CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C

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=26401-35-4	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.043.313	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID6067206	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.827.185K	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/22134489	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/94369	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q81985329	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
27f34657-1bdc-4595-8b34-b62c89b38056	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
330cb833-327e-44e2-af06-58d40587aa49	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
c9e4b51f-7864-4d79-9390-f51b078dbe09	Environmental → Air → Indoor	EF 3.1	kg	4
32a8e4ef-6ddd-4a7a-a056-dc82570ebe42	Environmental → Air → Long-term	EF 3.1	kg	0
13a56310-e3b2-4078-b07d-5a9020802939	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
e1ba0b40-2468-4f58-8e16-cc3b24832701	Environmental → Air → Unknown	EF 3.1	kg	4
189b6d32-8854-4fb3-9829-773e221a884f	Environmental → Ground → Agricultural	EF 3.1	kg	4
db59a4bd-dec6-40b2-a030-b0c56300810e	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
5851b824-5078-4e96-b0c0-7fd2f08c34f8	Environmental → Ground → Unknown	EF 3.1	kg	4
56af0aea-5b7a-4b25-8e1e-b8bef49c9ef8	Environmental → Water → Long-term	EF 3.1	kg	0
ac78b33e-a7d0-46a8-a6ac-365b3857fd48	Environmental → Water → Ocean	EF 3.1	kg	4
754ae10e-7efe-4ac1-9bed-0a012e395950	Environmental → Water → Surface water	EF 3.1	kg	4
9f67bc0c-8f5d-4bd5-ae5e-271a16bc5319	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-d04892b7e2a72760",
  "prefLabel": [
    {
      "@value": "Diisotridecyl Adipate (dita)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Adipic acid, diisotridecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:26401-35-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26401-35-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diisotridecyl adipate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:26401-35-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26401-35-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanedioic acid, 1,6-diisotridecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:26401-35-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26401-35-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanedioic acid, diisotridecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:26401-35-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26401-35-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isotridecyl alcohol, adipate (2:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:26401-35-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26401-35-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C19H35O4-",
        "C32H62O4"
      ],
      "attested_by": {
        "C19H35O4-": [
          "enrich_references.pubchem_semantic"
        ],
        "C32H62O4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:94369",
            "CID:22134489"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KDUGNDDZXPJVCS-UHFFFAOYSA-M",
        "WPUKZOKYKHYASK-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "KDUGNDDZXPJVCS-UHFFFAOYSA-M": [
          "enrich_references.pubchem_semantic"
        ],
        "WPUKZOKYKHYASK-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:94369",
            "CID:22134489"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Adipic acid, diisotridecyl ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C32H62O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-35-31(33)25-19-20-26-32(34)36-28-22-16-12-8-6-10-14-18-24-30(3)4/h29-30H,5-28H2,1-4H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Adipic acid, diisotridecyl ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C32H62O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-35-31(33)25-19-20-26-32(34)36-28-22-16-12-8-6-10-14-18-24-30(3)4/h29-30H,5-28H2,1-4H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Adipic acid, diisotridecyl ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Adipic acid, diisotridecyl ester"
        ]
      },
      "attested_by": {
        "Adipic acid, diisotridecyl ester": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.827.185K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:94369;CAS:26401-35-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26401-35-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.043.313",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:94369;CAS:26401-35-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26401-35-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=26401-35-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "26401-35-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6067206",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:94369;CAS:26401-35-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26401-35-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/22134489",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:22134489;CAS:26401-35-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[26401-35-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/94369",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:94369;CAS:26401-35-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[26401-35-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81985329",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:94369;CAS:26401-35-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26401-35-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "13a56310-e3b2-4078-b07d-5a9020802939",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "26401-35-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=26401-35-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=26401-35-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "247-660-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=247-660-8"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Diisotridecyl Adipate (dita)

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard