Consensus flow list

Identity

Type
Neutral molecule
CAS
96-76-4
EC
202-532-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,4-bis(1,1-dimethylethyl)phenol

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ICKWICRCANNIBI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
IUPAC name chemrof:IUPAC_name 2,4-bis(1,1-dimethylethyl)phenol
Molecular formula chemrof:molecular_formula C14H22O
Molecular mass chemrof:molecular_mass 206.329
Monoisotopic mass chemrof:monoisotopic_mass 206.167065, 206.16707
SMILES string chemrof:smiles_string CC(C)(C)c1ccc(O)c(C(C)(C)C)c1

Known URLs

23

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=96-76-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89188 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.303 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2026602 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=174502 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL29873 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FOB94G6HZT enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0013816 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.557A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130084 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7311 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=578676 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/16595909 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22020168 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23450232 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24074359 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24934765 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25641715 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27107984 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27524650 enrich_references.chebi_xrefs
reaxys reaxys:1910383 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q26840829 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2,4-Di-tert-butylphenol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d5922339-e041-441c-8b05-4602421d3540 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d224c2db-8237-48e2-9dac-da0160a20b40 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a87e5390-ccbc-4a33-a081-5179ebcc310e Environmental → Air → Indoor EF 3.1 kg 4
414eda17-9bce-4492-8b46-2367ebf8c081 Environmental → Air → Long-term EF 3.1 kg 0
2996fc54-9bcd-4cc2-985b-7b99d5cec343 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
afde908e-389c-4ab6-9357-d60b48cc4ce4 Environmental → Air → Unknown EF 3.1 kg 4
1f9802df-953f-4a2a-a837-8b4cd2e9efcd Environmental → Ground → Agricultural EF 3.1 kg 4
68f5f714-1d65-4092-a730-21ff280a3589 Environmental → Ground → Non-agricultural EF 3.1 kg 4
8cf36ed5-1e2f-4aa7-bef9-004e297bab17 Environmental → Ground → Unknown EF 3.1 kg 4
402e3434-4d4e-45ef-91a3-5787471c938d Environmental → Water → Long-term EF 3.1 kg 0
67868edd-eb5b-46e4-8a62-c4c6057eeb98 Environmental → Water → Ocean EF 3.1 kg 4
81f9acb7-7738-4abd-8c24-a46524001d7d Environmental → Water → Surface water EF 3.1 kg 4
165d3970-c906-440c-9363-763bc27eabb7 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-8128fad4b1badbe2",
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  ],
  "altLabel": [
    {
      "@value": "1-Hydroxy-2,4-di-tert-butylbenzene",
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    },
    {
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    },
    {
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    {
      "@value": "2,4-Di-tert-butylhydroxybenzene",
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