Consensus flow list

Identity

Type
Neutral molecule
CAS
15546-11-9
EC
239-594-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Methyl 8,8-dibutyl-3,6,10-trioxo-2,7,9-trioxa-8-stannatrideca-4,11-dien-13-oate

This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WNDWDJLPMLWBHW-UDVCPWNYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2, InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*3-2-;;;
Isomeric SMILES string chemrof:isomeric_smiles_string CCCC[Sn](OC(=O)/C=C\C(=O)OC)(OC(=O)/C=C\C(=O)OC)CCCC, CCC[CH2].CCC[CH2].COC(=O)/C=C\C(=O)[O-].COC(=O)/C=C\C(=O)[O-].[Sn+2]
IUPAC name chemrof:IUPAC_name (Z)-2-butenedioic acid O4-[dibutyl-[(Z)-4-methoxy-1,4-dioxobut-2-enoxy]stannyl] ester O1-methyl ester, (Z)-but-2-enedioic acid O4-[dibutyl-[(Z)-4-keto-4-methoxy-but-2-enoyl]oxy-stannyl] ester O1-methyl ester, 4-O-[dibutyl-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-methyl (Z)-but-2-enedioate, O4-[dibutyl-[(Z)-4-methoxy-4-oxidanylidene-but-2-enoyl]oxy-stannyl] O1-methyl (Z)-but-2-enedioate, O4-[dibutyl-[(Z)-4-methoxy-4-oxo-but-2-enoyl]oxy-stannyl] O1-methyl (Z)-but-2-enedioate
Molecular formula chemrof:molecular_formula C18H28O8Sn
Molecular mass chemrof:molecular_mass 491.125
Monoisotopic mass chemrof:monoisotopic_mass 492.080613
SMILES string chemrof:smiles_string CCC[CH2][Sn]([CH2]CCC)([O]C(=O)C=CC(=O)OC)[O]C(=O)C=CC(=O)OC, COC(=O)C=CC(=O)[O-].COC(=O)C=CC(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]

Known URLs

8

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=15546-11-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.035.980 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9051747 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/89TR43ZG8V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J54.328D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/101647502 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16683073 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81984805 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6587ae19-40ed-4917-816f-05f6a105c2d6 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
b6e63ffc-2caa-4f22-a37d-71538b31b5e0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0400dddd-41bb-4a71-b39f-9b6423b2d778 Environmental → Air → Indoor EF 3.1 kg 4
b0600f68-6be7-4545-a21f-eb66a7f13f19 Environmental → Air → Long-term EF 3.1 kg 0
a65bb3f1-f244-4cc5-bdd2-752d70c98d64 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f60c00d5-09a5-4b1b-98e2-1d5bc187f6ec Environmental → Air → Unknown EF 3.1 kg 4
3416024a-0597-4fe4-8581-e8f33ca49160 Environmental → Ground → Agricultural EF 3.1 kg 4
a833475c-925c-46fa-a712-318e0472bae3 Environmental → Ground → Non-agricultural EF 3.1 kg 4
9b86c289-014d-48a0-84be-0426c37b8711 Environmental → Ground → Unknown EF 3.1 kg 4
30769979-8eb0-4206-b51a-47b5252412df Environmental → Water → Long-term EF 3.1 kg 0
90fc0cab-2c6b-44bf-9983-8296e19d0f42 Environmental → Water → Ocean EF 3.1 kg 4
db4ecc4f-a01f-4e85-81da-7d90dc582b5b Environmental → Water → Surface water EF 3.1 kg 4
8f2874e6-890a-4081-9c83-a832367c2f5f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-de8024433e2afc28",
  "prefLabel": [
    {
      "@value": "Methyl 8,8-dibutyl-3,6,10-trioxo-2,7,9-trioxa-8-stannatrideca-4,11-dien-13-oate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,7,9-Trioxa-8-stannatrideca-4,11-dien-13-oic acid, 8,8-dibutyl-3,6,10-trioxo-, methyl ester, (Z,Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15546-11-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Butenedioic acid (2Z)-, 1,1′-(dibutylstannylene) 4,4′-dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "CAS:15546-11-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15546-11-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dibutyltin bis(methyl maleate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15546-11-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dibutyltin bis(monomethyl maleate)",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dibutyltin methyl maleate",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Maleic acid, monomethyl ester, dibutylstannylene deriv.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15546-11-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Stan-Guard 156",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=15546-11-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Stannane, dibutylbis[(3-carboxyacryloyl)oxy]-, dimethyl ester, (Z,Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=15546-11-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tinstab BM 270",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=15546-11-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H28O8Sn"
      ],
      "attested_by": {
        "C18H28O8Sn": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OC)OC(=O)C=CC(=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "WNDWDJLPMLWBHW-UDVCPWNYSA-L"
      ],
      "attested_by": {
        "WNDWDJLPMLWBHW-UDVCPWNYSA-L": [
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCC[CH2][Sn]([CH2]CCC)([O]C(=O)C=CC(=O)OC)[O]C(=O)C=CC(=O)OC",
        "COC(=O)C=CC(=O)[O-].COC(=O)C=CC(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]"
      ],
      "attested_by": {
        "CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OC)OC(=O)C=CC(=O)OC": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "CCCC[Sn](OC(=O)/C=C\\C(=O)OC)(OC(=O)/C=C\\C(=O)OC)CCCC": [
          "enrich_references.pubchem_semantic"
        ],
        "CCC[CH2].CCC[CH2].COC(=O)/C=C\\C(=O)[O-].COC(=O)/C=C\\C(=O)[O-].[Sn+2]": [
          "enrich_references.pubchem_semantic"
        ],
        "CCC[CH2].CCC[CH2].COC(=O)C=CC(=O)[O-].COC(=O)C=CC(=O)[O-].[Sn+2]": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OC)OC(=O)C=CC(=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
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          "prov:hadPrimarySource": [
            "CCCC[Sn](OC(=O)/C=C\\C(=O)OC)(OC(=O)/C=C\\C(=O)OC)CCCC",
            "CCC[CH2].CCC[CH2].COC(=O)/C=C\\C(=O)[O-].COC(=O)/C=C\\C(=O)[O-].[Sn+2]"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2",
        "InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*3-2-;;;"
      ],
      "attested_by": {
        "InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*3-2-;;;": [
          "enrich_references.pubchem_semantic"
        ],
        "InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2": [
          "rdkit_post_consensus",
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        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OC)OC(=O)C=CC(=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OC)OC(=O)C=CC(=O)OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(Z)-2-butenedioic acid O4-[dibutyl-[(Z)-4-methoxy-1,4-dioxobut-2-enoxy]stannyl] ester O1-methyl ester",
        "(Z)-but-2-enedioic acid O4-[dibutyl-[(Z)-4-keto-4-methoxy-but-2-enoyl]oxy-stannyl] ester O1-methyl ester",
        "4-O-[dibutyl-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-methyl (Z)-but-2-enedioate",
        "O4-[dibutyl-[(Z)-4-methoxy-4-oxidanylidene-but-2-enoyl]oxy-stannyl] O1-methyl (Z)-but-2-enedioate",
        "O4-[dibutyl-[(Z)-4-methoxy-4-oxo-but-2-enoyl]oxy-stannyl] O1-methyl (Z)-but-2-enedioate"
      ],
      "attested_by": {
        "(Z)-2-butenedioic acid O4-[dibutyl-[(Z)-4-methoxy-1,4-dioxobut-2-enoxy]stannyl] ester O1-methyl ester": [
          "enrich_references.pubchem_semantic"
        ],
        "(Z)-but-2-enedioic acid O4-[dibutyl-[(Z)-4-keto-4-methoxy-but-2-enoyl]oxy-stannyl] ester O1-methyl ester": [
          "enrich_references.pubchem_semantic"
        ],
        "4-O-[dibutyl-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxystannyl] 1-O-methyl (Z)-but-2-enedioate": [
          "enrich_references.pubchem_semantic"
        ],
        "O4-[dibutyl-[(Z)-4-methoxy-4-oxidanylidene-but-2-enoyl]oxy-stannyl] O1-methyl (Z)-but-2-enedioate": [
          "enrich_references.pubchem_semantic"
        ],
        "O4-[dibutyl-[(Z)-4-methoxy-4-oxo-but-2-enoyl]oxy-stannyl] O1-methyl (Z)-but-2-enedioate": [
          "enrich_references.pubchem_semantic"
        ]
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        491.125
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OC)OC(=O)C=CC(=O)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "491.125": [
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        492.080613
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OC)OC(=O)C=CC(=O)OC"
          ]
        }
      ],
      "attested_by": {
        "492.080613": [
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        ]
      },
      "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": [
        "CCCC[Sn](OC(=O)/C=C\\C(=O)OC)(OC(=O)/C=C\\C(=O)OC)CCCC",
        "CCC[CH2].CCC[CH2].COC(=O)/C=C\\C(=O)[O-].COC(=O)/C=C\\C(=O)[O-].[Sn+2]"
      ],
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        {
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