2,2-bis[(heptanoyloxy)methyl]butyl Heptanoate (non-preferred Name)

1,1,1-Trimethylolpropane triheptanoate
1,1′-[2-Ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] diheptanoate
Heptanoic acid, 1,1′-[2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] ester
Heptanoic acid, 2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl ester
Heptanoic acid, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
Reolube LT 2100
Trimethylolpropane triheptanoate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	UQJDVLPHTXQTRP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/3C7H14O2.C6H14O3/c31-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9/h32-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3
IUPAC name chemrof:IUPAC_name	1,1,1-Trimethylolpropane triheptanoate
Molecular formula chemrof:molecular_formula	C27H50O6
Molecular mass chemrof:molecular_mass	470.691
Monoisotopic mass chemrof:monoisotopic_mass	470.360739
SMILES string chemrof:smiles_string	CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O

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=78-16-0	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.000.991	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID80893730	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D253T06MKS	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J114.964D	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/66216	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q27276000	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
9761e8f4-e228-448d-a55c-b9950146b9b7	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
e7bb09b8-8af4-4d77-a6f6-16dfdc6ed6df	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
3b1c7d86-9ef4-44f3-911f-f1903063084d	Environmental → Air → Indoor	EF 3.1	kg	4
7a5849e4-6e12-4292-a844-bb602b664c07	Environmental → Air → Long-term	EF 3.1	kg	0
9b34a6fe-a194-4e6b-aadf-ac0833596ccb	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
a77206e6-162e-442e-8770-e726c4e9f88a	Environmental → Air → Unknown	EF 3.1	kg	4
ddfbd0c5-a53f-414f-ad4b-597abfbab9e0	Environmental → Ground → Agricultural	EF 3.1	kg	4
95e3c131-1f08-4ed4-ab00-91256a912833	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
e179bf9c-5bb3-4e74-af58-902c26620851	Environmental → Ground → Unknown	EF 3.1	kg	4
b23d7e76-2e90-4520-823b-0be54a6762cc	Environmental → Water → Long-term	EF 3.1	kg	0
b0a50611-0c12-40dd-8afc-d7fc6b146ae9	Environmental → Water → Ocean	EF 3.1	kg	4
63726984-0695-46de-925f-3d6b240050a5	Environmental → Water → Surface water	EF 3.1	kg	4
b9d5e464-fec7-40e0-afcb-8bfab0273c90	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-f32919c2baa57b86",
  "prefLabel": [
    {
      "@value": "2,2-bis[(heptanoyloxy)methyl]butyl Heptanoate (non-preferred Name)",
      "@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": "1,1,1-Trimethylolpropane triheptanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-16-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,1′-[2-Ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] diheptanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-16-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Heptanoic acid, 1,1′-[2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-16-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Heptanoic acid, 2-ethyl-2-[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-16-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Heptanoic acid, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-16-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Reolube LT 2100",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-16-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethylolpropane triheptanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:78-16-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C27H50O6"
      ],
      "attested_by": {
        "C27H50O6": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:66216"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UQJDVLPHTXQTRP-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "UQJDVLPHTXQTRP-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:66216"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1,1-Trimethylolpropane triheptanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ],
      "attested_by": {
        "CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/3C7H14O2.C6H14O3/c3*1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9/h3*2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1,1-Trimethylolpropane triheptanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/3C7H14O2.C6H14O3/c3*1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9/h3*2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1,1-Trimethylolpropane triheptanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,1,1-Trimethylolpropane triheptanoate"
        ]
      },
      "attested_by": {
        "1,1,1-Trimethylolpropane triheptanoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        470.691
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ],
      "attested_by": {
        "470.691": [
          "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": [
        470.360739
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ],
      "attested_by": {
        "470.360739": [
          "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=J114.964D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66216;CAS:78-16-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78-16-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.000.991",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66216;CAS:78-16-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78-16-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=78-16-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "78-16-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80893730",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66216;CAS:78-16-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78-16-0]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D253T06MKS",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66216;CAS:78-16-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78-16-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/66216",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66216;CAS:78-16-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[78-16-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27276000",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:66216;CAS:78-16-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[78-16-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "3b1c7d86-9ef4-44f3-911f-f1903063084d",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "78-16-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=78-16-0"
        }
      ],
      "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": [
        "201-089-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-089-0"
      ],
      "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/MolecularComplex"
  ]
}

2,2-bis[(heptanoyloxy)methyl]butyl Heptanoate (non-preferred Name)

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard