Consensus flow list

(3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether

fo-e196bb6b2708dbf9

Identity

Type
NeutralMolecule
CAS
292605-05-1
EC
439-790-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether

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

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LIWYPQFTKLABSJ-WAYWQWQTSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H18O/c1-4-5-6-7-8-11-9-10(2)3/h5-6H,2,4,7-9H2,1,3H3/b6-5-
Isomeric SMILES string chemrof:isomeric_smiles_string C=C(C)COCC/C=C\CC
IUPAC name chemrof:IUPAC_name (3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether
Molecular formula chemrof:molecular_formula C10H18O
Molecular mass chemrof:molecular_mass 154.253
Monoisotopic mass chemrof:monoisotopic_mass 154.135765
SMILES string chemrof:smiles_string C=C(C)COCCC=CCC

Known URLs

5

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=292605-05-1 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7051971 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.204.971K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/59870763 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76754487 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
accb734a-cd52-4028-b0d6-6dd95d4cfe58 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c0f546ae-fe32-4385-889d-87749acaa188 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a5eaf1ec-888d-4821-8785-039a356e5454 Environmental → Air → Indoor EF 3.1 kg 2
afb8e4de-8938-4655-a339-a7112d2c8203 Environmental → Air → Long-term EF 3.1 kg 0
e910ba64-0288-4a0e-ad87-708ed3b6af44 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
68e4467c-f149-4fb6-92ac-b70ed8a678db Environmental → Air → Unknown EF 3.1 kg 2
58013023-cdd4-4470-934e-e8e2c23bc1f4 Environmental → Ground → Agricultural EF 3.1 kg 2
03e56c88-3295-43f1-863f-85f9c2b9e943 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b51fd3b2-538a-4eab-b60a-0251f018f1a1 Environmental → Ground → Unknown EF 3.1 kg 2
195db704-877d-4d2b-b165-daa3bf0b4205 Environmental → Water → Long-term EF 3.1 kg 0
6babe88a-b2b7-4efc-a25c-66398d4b3b38 Environmental → Water → Ocean EF 3.1 kg 2
a1391aae-1449-418a-a406-857738df9b6d Environmental → Water → Surface water EF 3.1 kg 2
cf20046a-805a-4e44-bec3-bcf66b4087ef Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e196bb6b2708dbf9",
  "prefLabel": [
    {
      "@value": "(3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether",
      "@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": "(3Z)-1-[(2-Methyl-2-propen-1-yl)oxy]-3-hexene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:292605-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(Z)-1-[(2-Methylallyl)oxy]hex-3-ene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:292605-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(Z)-3-Hexenyl 2-methylallyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:292605-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-[(2-Methyl-2-propenyl)oxy]-(Z)-3-hexene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:292605-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Hexene, 1-[(2-methyl-2-propen-1-yl)oxy]-, (3Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:292605-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Hexene, 1-[(2-methyl-2-propenyl)oxy]-, (3Z)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:292605-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H18O"
      ],
      "attested_by": {
        "C10H18O": [
          "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:59870763"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C)COCC/C=C\\CC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LIWYPQFTKLABSJ-WAYWQWQTSA-N"
      ],
      "attested_by": {
        "LIWYPQFTKLABSJ-WAYWQWQTSA-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:59870763"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C)COCC/C=C\\CC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=C(C)COCCC=CCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C)COCC/C=C\\CC"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C)COCC/C=C\\CC"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "C=C(C)COCC/C=C\\CC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H18O/c1-4-5-6-7-8-11-9-10(2)3/h5-6H,2,4,7-9H2,1,3H3/b6-5-"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C)COCC/C=C\\CC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H18O/c1-4-5-6-7-8-11-9-10(2)3/h5-6H,2,4,7-9H2,1,3H3/b6-5-": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "(3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether"
        ]
      },
      "attested_by": {
        "(3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        154.253
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC/C=C\\CCOCC(=C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C)COCC/C=C\\CC"
          ]
        }
      ],
      "attested_by": {
        "154.253": [
          "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": [
        154.135765
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC/C=C\\CCOCC(=C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C)COCC/C=C\\CC"
          ]
        }
      ],
      "attested_by": {
        "154.135765": [
          "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/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "C=C(C)COCC/C=C\\CC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(3z)-hex-3-en-1-yl 2-methylprop-2-en-1-yl Ether"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=C(C)COCC/C=C\\CC"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.204.971K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:59870763;CAS:292605-05-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[292605-05-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "292605-05-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID7051971",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:59870763;CAS:292605-05-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[292605-05-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/59870763",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:59870763;CAS:292605-05-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[292605-05-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q76754487",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:59870763;CAS:292605-05-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[292605-05-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "03e56c88-3295-43f1-863f-85f9c2b9e943",
    "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": [
        "292605-05-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=292605-05-1"
        }
      ],
      "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": [
        "439-790-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=439-790-0"
      ],
      "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.