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4-tert-butylbenzamide

fo-7b4e80caa4d943d3

Identity

Type
Neutral molecule
CAS
56108-12-4
EC
666-866-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4-tert-butylbenzamide

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VIPMBJSGYWWHAO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H15NO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
IUPAC name chemrof:IUPAC_name 4-tert-butylbenzamide
Molecular formula chemrof:molecular_formula C11H15NO
Molecular mass chemrof:molecular_mass 177.247
Monoisotopic mass chemrof:monoisotopic_mass 177.115364
SMILES string chemrof:smiles_string CC(C)(C)c1ccc(C(N)=O)cc1

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=56108-12-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.192.897 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3022295 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2426225 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5E7907Z6BM enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J267.360F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/92014 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27893868 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2461252b-7972-4306-aa93-2340683a5506 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
126f462b-0c8c-4831-9cdc-f09294f3340a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f21cc509-5b21-4e0e-8bbd-2c220edd2fb4 Environmental → Air → Indoor EF 3.1 kg 2
be34ef5f-5f30-4409-b19c-88677e40800b Environmental → Air → Long-term EF 3.1 kg 0
d699d693-4e2d-4699-ad1e-7168e7d59c3e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ce82fdb2-6a2a-4785-8ff0-ad1628e9700c Environmental → Air → Unknown EF 3.1 kg 2
a5251b66-5912-4f5f-8a18-8a585154d3b9 Environmental → Ground → Agricultural EF 3.1 kg 2
60184035-19d2-44ae-9fef-04413990585f Environmental → Ground → Non-agricultural EF 3.1 kg 2
c1fc72a4-79db-4688-90a6-71cc61165808 Environmental → Ground → Unknown EF 3.1 kg 2
0643ab57-6e1b-4acc-afa3-0e06512360da Environmental → Water → Long-term EF 3.1 kg 0
14eec796-058c-4ed3-a575-d2f97ec42ae4 Environmental → Water → Ocean EF 3.1 kg 2
677bf779-009e-4c0a-b51a-7258813aa408 Environmental → Water → Surface water EF 3.1 kg 2
d2fcd23c-f517-4093-98ba-78136c3e8996 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-7b4e80caa4d943d3",
  "prefLabel": [
    {
      "@value": "4-tert-butylbenzamide",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
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      "@value": [
        "C11H15NO"
      ],
      "attested_by": {
        "C11H15NO": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "rdfs:label": "InChIKey",
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      "rdfs:label": "InChI",
      "@value": [
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      ],
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "provenance": {
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      },
      "attested_by": {
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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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          ]
        },
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          "prov:wasAttributedTo": "consensus-flow-list",
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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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          "prov:wasAttributedTo": "consensus-flow-list",
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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=J267.360F",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "pubchem.identifiers[56108-12-4]"
      }
    },
    {
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      "provenance": {
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    },
    {
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    },
    {
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    {
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  ],
  "created_from": {
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    "seed_uuid": "0643ab57-6e1b-4acc-afa3-0e06512360da",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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      "@value": [
        "56108-12-4"
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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: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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