Brightway Flows 1.0
GitHub

2-chlormethyl-8-(1,1-dimethylethyl)-1,4-dioxaspiro[4.5]decan

fo-ff921d2909f81c6d

Identity

Type
Neutral molecule
CAS
118135-28-7
EC
601-507-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2-chlormethyl-8-(1,1-dimethylethyl)-1,4-dioxaspiro[4.5]decan

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KIXLXDKXQXRUSB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H23ClO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9H2,1-3H3
IUPAC name chemrof:IUPAC_name 1,4-Dioxaspiro[4.5]decane, 2-(chloromethyl)-8-(1,1-dimethylethyl)-
Molecular formula chemrof:molecular_formula C13H23ClO2
Molecular mass chemrof:molecular_mass 246.778
Monoisotopic mass chemrof:monoisotopic_mass 246.138658
SMILES string chemrof:smiles_string CC(C)(C)C1CCC2(CC1)OCC(CCl)O2

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=118135-28-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.120.419 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID601010218 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14326294 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q83006382 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
949f1966-8382-4132-8b91-fe654edb9dae Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8ec62ed4-5c9a-456a-bdd0-0bdc92fed326 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
49f1516e-f434-440b-8b18-b1fcd9a6308c Environmental → Air → Indoor EF 3.1 kg 2
fd22c14e-56f4-4e37-bd1a-0a41ddf03ce0 Environmental → Air → Long-term EF 3.1 kg 0
aa4183e5-000e-41c7-a2fb-c2d98c46d34d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3b2c13cc-b720-4017-bc5c-8340c5e35824 Environmental → Air → Unknown EF 3.1 kg 2
802b1a44-2941-4343-b81e-223350fba24b Environmental → Ground → Agricultural EF 3.1 kg 2
02349698-67e2-4b93-930d-9657795ff899 Environmental → Ground → Non-agricultural EF 3.1 kg 2
68b001e2-c2ad-48da-a234-9e33213e0713 Environmental → Ground → Unknown EF 3.1 kg 2
0a4d95b3-a581-46fc-9620-ee66f253e97c Environmental → Water → Long-term EF 3.1 kg 0
86ca4226-7e65-43de-b695-9fdfb0ae7270 Environmental → Water → Ocean EF 3.1 kg 2
28443fa3-81f0-4438-bc58-bbad2c308e97 Environmental → Water → Surface water EF 3.1 kg 2
bc5160e3-f460-47f9-8245-e271c54c1ea6 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-ff921d2909f81c6d",
  "prefLabel": [
    {
      "@value": "2-chlormethyl-8-(1,1-dimethylethyl)-1,4-dioxaspiro[4.5]decan",
      "@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": "1,4-Dioxaspiro[4.5]decane, 2-(chloromethyl)-8-(1,1-dimethylethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118135-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118135-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-(Chloromethyl)-8-(1,1-dimethylethyl)-1,4-dioxaspiro[4.5]decane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118135-28-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118135-28-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H23ClO2"
      ],
      "attested_by": {
        "C13H23ClO2": [
          "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:14326294"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KIXLXDKXQXRUSB-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "KIXLXDKXQXRUSB-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:14326294"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,4-Dioxaspiro[4.5]decane, 2-(chloromethyl)-8-(1,1-dimethylethyl)-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2"
          ]
        }
      ],
      "attested_by": {
        "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H23ClO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,4-Dioxaspiro[4.5]decane, 2-(chloromethyl)-8-(1,1-dimethylethyl)-"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H23ClO2/c1-12(2,3)10-4-6-13(7-5-10)15-9-11(8-14)16-13/h10-11H,4-9H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,4-Dioxaspiro[4.5]decane, 2-(chloromethyl)-8-(1,1-dimethylethyl)-"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,4-Dioxaspiro[4.5]decane, 2-(chloromethyl)-8-(1,1-dimethylethyl)-"
        ]
      },
      "attested_by": {
        "1,4-Dioxaspiro[4.5]decane, 2-(chloromethyl)-8-(1,1-dimethylethyl)-": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        246.778
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1CCC2(CC1)OCC(O2)CCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2"
          ]
        }
      ],
      "attested_by": {
        "246.778": [
          "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": [
        246.138658
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1CCC2(CC1)OCC(O2)CCl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1CCC2(CC1)OCC(CCl)O2"
          ]
        }
      ],
      "attested_by": {
        "246.138658": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.120.419",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14326294;CAS:118135-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118135-28-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=118135-28-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14326294;CAS:118135-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118135-28-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID601010218",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14326294;CAS:118135-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118135-28-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/14326294",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14326294;CAS:118135-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[118135-28-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83006382",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14326294;CAS:118135-28-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118135-28-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02349698-67e2-4b93-930d-9657795ff899",
    "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": [
        "118135-28-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=118135-28-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=118135-28-7"
        }
      ],
      "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": [
        "601-507-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=601-507-5"
      ],
      "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"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close