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3,5-diethyltoluene

fo-03d132367b7d4dfa

Identity

Type
Neutral molecule
CAS
2050-24-0
EC
218-086-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 3,5-diethyltoluene

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HILAULICMJUOLK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H16/c1-4-10-6-9(3)7-11(5-2)8-10/h6-8H,4-5H2,1-3H3
IUPAC name chemrof:IUPAC_name 3,5-diethyltoluene
Molecular formula chemrof:molecular_formula C11H16
Molecular mass chemrof:molecular_mass 148.249
Monoisotopic mass chemrof:monoisotopic_mass 148.125201
SMILES string chemrof:smiles_string CCc1cc(C)cc(CC)c1

Known URLs

8

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=2050-24-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.016.443 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0062133 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=62141 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FKS4AY3P83 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J48.033I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16302 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27278043 enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
1f312455-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 1
4d9a8790-3ddd-11dd-8dd4-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 1
fe0acd60-3ddc-11dd-a426-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
4d9a8790-3ddd-11dd-8dd5-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 1
fe0acd60-3ddc-11dd-a425-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 1
1f312453-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
1f312456-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
1f312458-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
1f31245a-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
1f312457-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
1f312454-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
1f312459-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-03d132367b7d4dfa",
  "prefLabel": [
    {
      "@value": "3,5-diethyltoluene",
      "@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": "1,3-Diethyl-5-methylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2050-24-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2050-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Methyl-3,5-diethylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2050-24-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2050-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,3-diethyl-5-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=2050-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Toluene, 3,5-diethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2050-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C11H16"
      ],
      "attested_by": {
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      "provenance": [
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H16/c1-4-10-6-9(3)7-11(5-2)8-10/h6-8H,4-5H2,1-3H3"
      ],
      "provenance": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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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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      ],
      "provenance": [
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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"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J48.033I",
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[2050-24-0]"
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    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2050-24-0]"
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    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.by_cas[2050-24-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27278043",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[2050-24-0]"
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    }
  ],
  "created_from": {
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    "seed_uuid": "1f312453-6556-11dd-ad8b-0800200c9a66",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "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": {
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      "@value": [
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      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "ec_numbers"
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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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