Consensus flow list

Identity

Type
NeutralMolecule
CAS
3073-66-3
EC
221-347-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1,1,3-trimethylcyclohexane

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PYOLJOJPIPCRDP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3
IUPAC name chemrof:IUPAC_name 1,1,3-trimethylcyclohexane
Molecular formula chemrof:molecular_formula C9H18
Molecular mass chemrof:molecular_mass 126.243
Monoisotopic mass chemrof:monoisotopic_mass 126.140851
SMILES string chemrof:smiles_string CC1CCCC(C)(C)C1

Known URLs

10

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=3073-66-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.019.407 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60858746 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=73965 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/L13QEP2K04 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J13.001J enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA11000633 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5328 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18309 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81986169 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ec8094a4-2a2c-4cb9-81eb-84a6ef5c390f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d48cb956-5e76-4978-9c1f-e4817d3db76a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e4327f71-17c6-45b5-9377-34febe92e7a0 Environmental → Air → Indoor EF 3.1 kg 2
a2b01a6a-448d-4281-9b55-0f75df9d6664 Environmental → Air → Long-term EF 3.1 kg 0
7490ae6e-39ae-47c7-8219-0df63c84312d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
44060fda-3a43-4c07-af22-1e7acdfeeb71 Environmental → Air → Unknown EF 3.1 kg 2
22d83169-909c-4289-b127-d7e5d04ca897 Environmental → Ground → Agricultural EF 3.1 kg 2
c76647e6-fa22-4b53-8512-a157b6f27d88 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5989245c-41d1-4ea1-bc8d-10e3082c05c9 Environmental → Ground → Unknown EF 3.1 kg 2
7c156806-3323-451a-9430-0f8555a1af9f Environmental → Water → Long-term EF 3.1 kg 0
743ef94d-fe0d-41da-bdae-c72e15eb735e Environmental → Water → Ocean EF 3.1 kg 2
6954a7e3-c110-4406-989d-5b634bba85eb Environmental → Water → Surface water EF 3.1 kg 2
88f43078-6f42-40f9-b06b-26cf80fe4957 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-0ae9976d07871ac8",
  "prefLabel": [
    {
      "@value": "1,1,3-trimethylcyclohexane",
      "@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": "3,3,5-Trimethylcyclohexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3073-66-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3073-66-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclogeraniolane",
      "@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=3073-66-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexane, 1,1,3-trimethyl-",
      "@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=3073-66-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C9H18"
      ],
      "attested_by": {
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      },
      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus",
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        ]
      },
      "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": [
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          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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    "seed_source": "EF 3.1",
    "semantic_typing": {
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  "@type": [
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}

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