Consensus flow list

Identity

Type
Neutral molecule
CAS
13286-72-1
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
48 across every transformer

Structure

Structure diagram for 3,9-diethylundecane

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FGJCHUDLLJCOIT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H32/c1-5-14(6-2)12-10-9-11-13-15(7-3)8-4/h14-15H,5-13H2,1-4H3
IUPAC name chemrof:IUPAC_name 3,9-diethylundecane
Molecular formula chemrof:molecular_formula C15H32
Molecular mass chemrof:molecular_mass 212.421
Monoisotopic mass chemrof:monoisotopic_mass 212.250401
SMILES string chemrof:smiles_string CCC(CC)CCCCCC(CC)CC

Known URLs

4

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=13286-72-1 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40897350 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/129656744 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82873317 enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
2906629a-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
4d9a8790-3ddd-11dd-98f5-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-98f4-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-98f6-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-98f3-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
29066298-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
29068970-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
29068972-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
29068974-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
29068971-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
29066299-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
29068973-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (48 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-adb8d4ba3bf0ef94",
  "prefLabel": [
    {
      "@value": "3,9-diethylundecane",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  "altLabel": [],
  "properties": {
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      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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        "InChI=1S/C15H32/c1-5-14(6-2)12-10-9-11-13-15(7-3)8-4/h14-15H,5-13H2,1-4H3": [
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        ]
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    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      "provenance": [
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          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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        },
        {
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        }
      ],
      "attested_by": {
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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": {
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      "rdfs:label": "Monoisotopic mass",
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      "provenance": [
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      "attested_by": {
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      },
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  "references": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[13286-72-1]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "29066298-6556-11dd-ad8b-0800200c9a66",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
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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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