Consensus flow list

Di-n-butyl Maleate

fo-4b893c542828d447

Identity

Type
Neutral molecule
CAS
105-76-0
EC
203-328-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Di-n-butyl Maleate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JBSLOWBPDRZSMB-FPLPWBNLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCOC(=O)/C=C\C(=O)OCCCC
IUPAC name chemrof:IUPAC_name Di-n-butyl Maleate
Molecular formula chemrof:molecular_formula C12H20O4
Molecular mass chemrof:molecular_mass 228.288
Monoisotopic mass chemrof:monoisotopic_mass 228.136159
SMILES string chemrof:smiles_string CCCCOC(=O)C=CC(=O)OCCCC

Known URLs

12

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=105-76-0 enrich_references.consensus_cas_link
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=29014-72-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.027 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3026724 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6711 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1466826 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4X371TMK9K enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J47.521A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5271569 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=208587 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27260622 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Dibutyl_maleate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f21438e2-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-92b7-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4932170b-b6d1-417a-ad64-491dfb8bdb23 Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-92b6-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-92b8-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-92b5-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-92b3-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-92bc-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-92b4-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-92ba-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-92bd-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-92b9-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
08a91e70-3ddc-11dd-92bb-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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      "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": [
        "105-76-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=105-76-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=105-76-0"
        }
      ],
      "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": [
        "203-328-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-328-4"
      ],
      "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"
  ]
}

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