Consensus flow list

4-tert-butylbenzaldehyde

fo-d5b3e58a1a7a25de

Identity

Type
Neutral molecule
CAS
939-97-9
EC
213-367-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4-tert-butylbenzaldehyde

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string OTXINXDGSUFPNU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
IUPAC name chemrof:IUPAC_name 4-tert-butylbenzaldehyde
Molecular formula chemrof:molecular_formula C11H14O
Molecular mass chemrof:molecular_mass 162.232
Monoisotopic mass chemrof:monoisotopic_mass 162.104465, 162.10447
SMILES string chemrof:smiles_string CC(C)(C)c1ccc(C=O)cc1

Known URLs

13

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=939-97-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:232598 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.152 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6027343 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL242962 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QXF0QY8503 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J298.539J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/70324 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=081349 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/36073607 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q15725613 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/4-tert-Butylbenzaldehyde enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/https://en.wikipedia.org/wiki/4-tert-Butylbenzaldehyde enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
73913e4e-4824-4d6e-a0b6-b7bcd9bd26b6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4de52c3e-ab3a-4c4b-acf7-2a955c9570f4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d93fd9f8-76ee-4f8c-9a56-135046efb34c Environmental → Air → Indoor EF 3.1 kg 2
998d943d-718c-49fc-8ded-68d43e58b2f0 Environmental → Air → Long-term EF 3.1 kg 0
94879680-f9a3-4f1a-b577-16150993f868 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
18c5d9f5-4f36-4101-8ae4-18abc519beec Environmental → Air → Unknown EF 3.1 kg 2
e05ad0ab-c490-4f7e-967b-fe7d76eb357e Environmental → Ground → Agricultural EF 3.1 kg 2
9a60f977-6247-49bb-a1b3-73bd3d92ad82 Environmental → Ground → Non-agricultural EF 3.1 kg 2
77d4c549-72a3-495e-9181-1b9dca304f1a Environmental → Ground → Unknown EF 3.1 kg 2
378f7310-c437-4427-97ca-2660aa70cbbe Environmental → Water → Long-term EF 3.1 kg 0
3d6b2103-06cf-44ea-823a-abac3b295b66 Environmental → Water → Ocean EF 3.1 kg 2
e921ae24-28fb-427b-b3b2-990fe5dc3aac Environmental → Water → Surface water EF 3.1 kg 2
40fa3349-3bba-4932-9e57-edffa2167c1f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "213-367-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=213-367-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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