Consensus flow list

Identity

Type
Neutral molecule
CAS
44914-03-6
EC
256-170-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-methylbutyl Acrylate

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NCTBYWFEJFTVEL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H14O2/c1-4-7(3)6-10-8(9)5-2/h5,7H,2,4,6H2,1,3H3
IUPAC name chemrof:IUPAC_name 2-methylbutyl Acrylate
Molecular formula chemrof:molecular_formula C8H14O2
Molecular mass chemrof:molecular_mass 142.198
Monoisotopic mass chemrof:monoisotopic_mass 142.09938
SMILES string chemrof:smiles_string C=CC(=O)OCC(C)CC

Known URLs

7

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=44914-03-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.051.047 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8029367 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/797XM9SH6U enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J319.935E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/162070 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27266729 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a960041e-c85e-4664-b1e6-3cac777281c0 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
74e5ccad-6f95-4c61-bd40-a4c1b5353d6a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
183d5087-4562-4321-95a0-8bb59c47728b Environmental → Air → Indoor EF 3.1 kg 4
2961ad89-3972-4008-b976-279b685e4e4c Environmental → Air → Long-term EF 3.1 kg 0
b7af0270-d4bd-4b91-bce9-70bb0357ad00 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
3efc65aa-b3ce-491d-95ce-c6893767edc5 Environmental → Air → Unknown EF 3.1 kg 4
14207cde-3445-4bb7-83b2-83158bfe3cf8 Environmental → Ground → Agricultural EF 3.1 kg 4
2d418c6c-604d-4284-9126-1077a50b9dcb Environmental → Ground → Non-agricultural EF 3.1 kg 4
7871fb4d-d5b3-427e-b480-ee64362482e9 Environmental → Ground → Unknown EF 3.1 kg 4
92eb5b4e-43ab-414d-8c8c-7cbb8758d915 Environmental → Water → Long-term EF 3.1 kg 0
2fc821ea-c018-407b-9cbe-64adf0272fd4 Environmental → Water → Ocean EF 3.1 kg 4
2bf63a8a-451b-4aa8-9300-fe6f78c8ccdc Environmental → Water → Surface water EF 3.1 kg 4
52e606e6-e650-498f-878e-82ac7fec101a Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b46b478084a12e74",
  "prefLabel": [
    {
      "@value": "2-methylbutyl Acrylate",
      "@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": "2-Methylbutyl prop-2-enoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=44914-03-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H14O2"
      ],
      "attested_by": {
        "C8H14O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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        }
      ]
    },
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      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H14O2/c1-4-7(3)6-10-8(9)5-2/h5,7H,2,4,6H2,1,3H3"
      ],
      "provenance": [
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          ]
        },
        {
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          ]
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      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      ],
      "provenance": {
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        ]
      },
      "attested_by": {
        "2-methylbutyl Acrylate": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        }
      ],
      "attested_by": {
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          "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": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "142.09938": [
          "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=J319.935E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[44914-03-6]"
      }
    },
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      }
    },
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "14207cde-3445-4bb7-83b2-83158bfe3cf8",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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        "44914-03-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=44914-03-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
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        "prov:wasDerivedFrom": "cas_numbers"
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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