Butanoyl Butanoate

Butanoic acid, 1,1′-anhydride
Butanoic acid, anhydride
Butanoic anhydride
Butanoyl anhydride
Butyric acid anhydride
Butyric anhydride
Butyryl anhydride
Butyryl oxide
n-Butyric acid anhydride
n-Butyric anhydride

Property	Value
InChI2D key string chemrof:inchi2d_key_string	YHASWHZGWUONAO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
IUPAC name chemrof:IUPAC_name	Butanoyl Butanoate
Molecular formula chemrof:molecular_formula	C8H14O3
Molecular mass chemrof:molecular_mass	158.197
Monoisotopic mass chemrof:monoisotopic_mass	158.094294
SMILES string chemrof:smiles_string	CCCC(=O)OC(=O)CCC

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=106-31-0	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.003.077	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID8026729	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1566369	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/A88LE742VX	enrich_references.pubchem_identifier_url
HMDB	https://hmdb.ca/metabolites/HMDB0303914	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.050D	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/7798	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/erg/#2739	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q5003196	enrich_references.pubchem_identifier_url
Wikipedia	https://en.wikipedia.org/wiki/Butyric_anhydride	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
8acb2ba8-bc61-45cc-aea5-1d77c6ef22c8	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
167fafb6-5b65-485f-9c4c-69e3c27ed50f	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
a703b034-57bc-4ec5-82bd-130cd46efe78	Environmental → Air → Indoor	EF 3.1	kg	2
96ab2d64-25cb-494e-bffd-511d40cfd558	Environmental → Air → Long-term	EF 3.1	kg	0
069c422a-91ea-45ed-8ad1-f53a7144ddd2	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
39cbbb23-74a9-4d98-aa9c-737427f22823	Environmental → Air → Unknown	EF 3.1	kg	2
5de12bcc-484c-48b2-aa0a-49ffff1747ce	Environmental → Ground → Agricultural	EF 3.1	kg	2
5a964f10-7c2e-4d86-9634-ca777ef1d38f	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
87dedf1b-d34e-4050-a2be-b63e18274a6f	Environmental → Ground → Unknown	EF 3.1	kg	2
18d4ba60-1086-4fd3-b02a-925c23a07a97	Environmental → Water → Long-term	EF 3.1	kg	0
42029ff0-70bf-4349-850a-887a79049da5	Environmental → Water → Ocean	EF 3.1	kg	2
e41d333c-dc96-4681-a4c0-9fc8baffa8c9	Environmental → Water → Surface water	EF 3.1	kg	2
2bb93eae-0361-425e-ab28-b52207a0fb8d	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-fe296f3ba1cb931f",
  "prefLabel": [
    {
      "@value": "Butanoyl Butanoate",
      "@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": "Butanoic acid, 1,1′-anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanoic acid, anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanoic anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanoyl anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyric acid anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyric anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyryl anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyryl oxide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-Butyric acid anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-Butyric anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:106-31-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H14O3"
      ],
      "attested_by": {
        "C8H14O3": [
          "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:7798"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(=O)OC(=O)CCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YHASWHZGWUONAO-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "YHASWHZGWUONAO-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:7798"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(=O)OC(=O)CCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCC(=O)OC(=O)CCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Butanoyl Butanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(=O)OC(=O)CCC"
          ]
        }
      ],
      "attested_by": {
        "CCCC(=O)OC(=O)CCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Butanoyl Butanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(=O)OC(=O)CCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Butanoyl Butanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Butanoyl Butanoate"
        ]
      },
      "attested_by": {
        "Butanoyl Butanoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        158.197
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(=O)OC(=O)CCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(=O)OC(=O)CCC"
          ]
        }
      ],
      "attested_by": {
        "158.197": [
          "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": [
        158.094294
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(=O)OC(=O)CCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(=O)OC(=O)CCC"
          ]
        }
      ],
      "attested_by": {
        "158.094294": [
          "rdkit_post_consensus",
          "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=J5.050D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.003.077",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=106-31-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "106-31-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8026729",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/Butyric_anhydride",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/A88LE742VX",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0303914",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7798",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[106-31-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#2739",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1566369",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q5003196",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:7798;CAS:106-31-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[106-31-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "069c422a-91ea-45ed-8ad1-f53a7144ddd2",
    "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": [
        "106-31-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=106-31-0"
        }
      ],
      "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": [
        "203-383-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-383-4"
      ],
      "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

Butanoyl Butanoate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard