Consensus flow list

4-(1,1,3,3-tetramethylbutyl)phenol

fo-f6d46aeb4fa74b33

Identity

Type
Neutral molecule
CAS
140-66-9
EC
205-426-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 4-(1,1,3,3-tetramethylbutyl)phenol

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ISAVYTVYFVQUDY-UHFFFAOYSA-N, NRZWYNLTFLDQQX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
IUPAC name chemrof:IUPAC_name 4-(1,1,3,3-tetramethylbutyl)phenol
Molecular formula chemrof:molecular_formula C11H16O, C14H22O
SMILES string chemrof:smiles_string CC(C)(C)CC(C)(C)c1ccc(O)cc1

Known URLs

16

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=140-66-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34445 enrich_references.chebi_id_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35096 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.934 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9022360 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5427 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7248 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL259327 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/IOY9FVU3J3 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0013825 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.190H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14205 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/C14226 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14205 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8814 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q15632771 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3b55bfa9-83eb-4b66-979c-c9f96c4a2a6e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
57eef07f-8e54-4a6d-9d52-96e62ad1f394 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
793ead7c-0f91-4c1a-bff0-9cc729f5dee7 Environmental → Air → Indoor EF 3.1 kg 4
0caaeb3e-5e08-46c9-be3a-58cf14cdfdfa Environmental → Air → Long-term EF 3.1 kg 0
9852a42f-d5f5-4f2f-99ea-ba094e051c5c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
09f2b684-f71e-4d98-b0b3-336883935045 Environmental → Air → Unknown EF 3.1 kg 4
9a62bc2a-8bec-49ce-b508-c35741b5a237 Environmental → Ground → Agricultural EF 3.1 kg 4
c5edba78-bba5-4e79-ba49-a829b31f7f2f Environmental → Ground → Non-agricultural EF 3.1 kg 4
dfd131aa-44d6-47ef-a2d7-91d1c696e141 Environmental → Ground → Unknown EF 3.1 kg 4
302bff8a-e50e-4d05-aaa0-72556fb5b6f5 Environmental → Water → Long-term EF 3.1 kg 0
7d294f4c-90f9-43e2-89f9-1386a8c5c707 Environmental → Water → Ocean EF 3.1 kg 4
56631e45-0632-410a-ba97-f7fda4386dc0 Environmental → Water → Surface water EF 3.1 kg 4
b68323ae-7f83-4691-85c3-86a245e7e2ff Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "140-66-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=140-66-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=140-66-9"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "205-426-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=205-426-2"
      ],
      "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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