Consensus flow list

Identity

Type
Neutral molecule
CAS
118562-73-5
EC
411-410-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2-(cyclododecyl)-propanol-1

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WKHTUDYDJUHYMK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H30O/c1-14(13-16)15-11-9-7-5-3-2-4-6-8-10-12-15/h14-16H,2-13H2,1H3
IUPAC name chemrof:IUPAC_name 2-Cyclododecylpropan-1-ol
Molecular formula chemrof:molecular_formula C15H30O
Molecular mass chemrof:molecular_mass 226.404
Monoisotopic mass chemrof:monoisotopic_mass 226.229666
SMILES string chemrof:smiles_string CC(CO)C1CCCCCCCCCCC1

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=118562-73-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.087 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.213.569 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8051598 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.646.197K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9815980 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81984765 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9a969151-b70a-4481-804d-72e01d6b2620 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
07f07b74-38a4-405d-b8e2-0aa139da8bc5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
87bdb8a1-a8c6-4bd3-8cff-aaba4a487b94 Environmental → Air → Indoor EF 3.1 kg 2
cbc0e8f5-e898-4f55-936a-6cdfe9a18a54 Environmental → Air → Long-term EF 3.1 kg 0
6b7ef5d4-644c-4f01-8d37-a5cb0ab8a4e8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0eacbb0f-9155-46c1-ae6d-b423b146d8e2 Environmental → Air → Unknown EF 3.1 kg 2
04e47dc7-a63b-4d5e-8d7a-5278c2548b0d Environmental → Ground → Agricultural EF 3.1 kg 2
75978a4f-d221-46d7-8918-3817786c3a4e Environmental → Ground → Non-agricultural EF 3.1 kg 2
87602c10-0c25-4e83-800c-adec8770ed0a Environmental → Ground → Unknown EF 3.1 kg 2
a5c3bbab-99c3-401b-92c0-b032d95778c5 Environmental → Water → Long-term EF 3.1 kg 0
b0f4aac2-9868-4946-a459-039116421472 Environmental → Water → Ocean EF 3.1 kg 2
83c4f0a0-af5a-48ae-bb84-adc839188851 Environmental → Water → Surface water EF 3.1 kg 2
a6cc488d-5651-4323-be64-2dc6bb992c1a 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-b4e32d615446823c",
  "prefLabel": [
    {
      "@value": "2-(cyclododecyl)-propanol-1",
      "@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-Cyclododecylpropan-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118562-73-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118562-73-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Cyclododecylpropanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118562-73-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118562-73-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclododecaneethanol, β-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118562-73-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118562-73-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Methylcyclododecaneethanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118562-73-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H30O"
      ],
      "attested_by": {
        "C15H30O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "WKHTUDYDJUHYMK-UHFFFAOYSA-N"
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      "rdfs:label": "InChIKey",
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CO)C1CCCCCCCCCCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(CO)C1CCCCCCCCCCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CO)C1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C15H30O/c1-14(13-16)15-11-9-7-5-3-2-4-6-8-10-12-15/h14-16H,2-13H2,1H3"
      ],
      "provenance": [
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          ]
        },
        {
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            "CC(CO)C1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C15H30O/c1-14(13-16)15-11-9-7-5-3-2-4-6-8-10-12-15/h14-16H,2-13H2,1H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-Cyclododecylpropan-1-ol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-Cyclododecylpropan-1-ol"
        ]
      },
      "attested_by": {
        "2-Cyclododecylpropan-1-ol": [
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        226.404
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CO)C1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "226.404": [
          "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": [
        226.229666
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(CO)C1CCCCCCCCCCC1"
          ]
        }
      ],
      "attested_by": {
        "226.229666": [
          "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=J1.646.197K",
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "04e47dc7-a63b-4d5e-8d7a-5278c2548b0d",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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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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