Consensus flow list

Identity

Type
Neutral molecule
CAS
19444-21-4
EC
700-908-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-hydroxy-2-methyl-propionic Acid Allyl Ester

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CTQMWJKOPOFOSX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H12O3/c1-4-5-10-6(8)7(2,3)9/h4,9H,1,5H2,2-3H3
IUPAC name chemrof:IUPAC_name 2-hydroxy-2-methyl-propionic Acid Allyl Ester
Molecular formula chemrof:molecular_formula C7H12O3
Molecular mass chemrof:molecular_mass 144.17
Monoisotopic mass chemrof:monoisotopic_mass 144.078644
SMILES string chemrof:smiles_string C=CCOC(=O)C(C)(C)O

Known URLs

6

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=19444-21-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.223.824 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60435935 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.645.294G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10130021 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72437316 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d6523a60-1b45-47a3-94a4-4e185adaf714 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
18c9be4e-275b-4eea-a6a0-599a393b1414 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
35db4e80-78ef-44e6-9603-28d2bff90e00 Environmental → Air → Indoor EF 3.1 kg 2
9aa77f74-a5b8-46d9-827e-045389ae5b1d Environmental → Air → Long-term EF 3.1 kg 0
05f3e67e-b824-45ff-a66d-fffac55bbe82 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
095dba92-7e49-4d4e-9639-f7ba18549b8e Environmental → Air → Unknown EF 3.1 kg 2
5ecea3ea-48df-402d-93a4-28b6b9a461ec Environmental → Ground → Agricultural EF 3.1 kg 2
3cfd99bc-5b5f-4895-84ce-ab0262efa750 Environmental → Ground → Non-agricultural EF 3.1 kg 2
296e6ee7-1f9f-4933-9f50-814b3e77a899 Environmental → Ground → Unknown EF 3.1 kg 2
1039cbde-7779-4f97-aa76-7b8f00968345 Environmental → Water → Long-term EF 3.1 kg 0
d210ce51-56e4-4364-88c5-c58ac5322122 Environmental → Water → Ocean EF 3.1 kg 2
5876aa2b-b0ac-4059-bddb-350d1041826f Environmental → Water → Surface water EF 3.1 kg 2
8a5508ab-8660-429a-8dda-b9f062733d88 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-336e70ea5e55a0f0",
  "prefLabel": [
    {
      "@value": "2-hydroxy-2-methyl-propionic Acid Allyl Ester",
      "@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-Propen-1-yl 2-hydroxy-2-methylpropanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19444-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Propenyl 2-hydroxy-2-methylpropanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19444-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Allyl 2-hydroxy-2-methylpropanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19444-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Allyl 2-hydroxy-2-methylpropionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19444-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Allyl 2-methyllactate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19444-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lactic acid, 2-methyl-, allyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19444-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, 2-hydroxy-2-methyl-, 2-propen-1-yl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19444-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, 2-hydroxy-2-methyl-, 2-propenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19444-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H12O3"
      ],
      "attested_by": {
        "C7H12O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10130021"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOC(=O)C(C)(C)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "CTQMWJKOPOFOSX-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "CTQMWJKOPOFOSX-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10130021"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOC(=O)C(C)(C)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=CCOC(=O)C(C)(C)O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-hydroxy-2-methyl-propionic Acid Allyl Ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOC(=O)C(C)(C)O"
          ]
        }
      ],
      "attested_by": {
        "C=CCOC(=O)C(C)(C)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/C7H12O3/c1-4-5-10-6(8)7(2,3)9/h4,9H,1,5H2,2-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-hydroxy-2-methyl-propionic Acid Allyl Ester"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOC(=O)C(C)(C)O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H12O3/c1-4-5-10-6(8)7(2,3)9/h4,9H,1,5H2,2-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-hydroxy-2-methyl-propionic Acid Allyl Ester"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-hydroxy-2-methyl-propionic Acid Allyl Ester"
        ]
      },
      "attested_by": {
        "2-hydroxy-2-methyl-propionic Acid Allyl Ester": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        144.17
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C(=O)OCC=C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOC(=O)C(C)(C)O"
          ]
        }
      ],
      "attested_by": {
        "144.17": [
          "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": [
        144.078644
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C(=O)OCC=C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCOC(=O)C(C)(C)O"
          ]
        }
      ],
      "attested_by": {
        "144.078644": [
          "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=J1.645.294G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130021;CAS:19444-21-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19444-21-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.223.824",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130021;CAS:19444-21-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19444-21-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130021;CAS:19444-21-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19444-21-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60435935",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130021;CAS:19444-21-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19444-21-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10130021",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130021;CAS:19444-21-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[19444-21-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72437316",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10130021;CAS:19444-21-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19444-21-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "05f3e67e-b824-45ff-a66d-fffac55bbe82",
    "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": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "19444-21-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=19444-21-4"
        }
      ],
      "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": [
        "700-908-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-908-3"
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.