Consensus flow list

Identity

Type
Neutral molecule
CAS
123968-25-2
EC
413-850-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-(1-(2-hydroxy-3,5-di-tert-pentyl-phenyl)ethyl)-4,6-di-tert-pentylphenyl Acrylate/n

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string STLLXWLDRUVCHL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3
IUPAC name chemrof:IUPAC_name 2,2′-Ethylidenebis(4,6-di-tert-amylphenol) monoacrylate
Molecular formula chemrof:molecular_formula C37H56O3
Molecular mass chemrof:molecular_mass 548.852
Monoisotopic mass chemrof:monoisotopic_mass 548.422946
SMILES string chemrof:smiles_string C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O)cc(C(C)(C)CC)cc1C(C)(C)CC

Known URLs

7

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=123968-25-2 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.303 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7051630 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2BBL73FIEU enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J354.981J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10907737 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27254521 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
34fabe64-90f7-47bc-af11-5a5edac6d1fa Environmental → Air → Aircraft cruise height EF 3.1 kg 4
a0923120-36de-4235-a781-88566a9fb94a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a1903c7b-6123-47e2-aa3a-d36694a78758 Environmental → Air → Indoor EF 3.1 kg 4
eb638fd2-c301-4a51-91df-e2513ca8b145 Environmental → Air → Long-term EF 3.1 kg 0
4673237c-26a3-4589-9791-38bef26461f5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c27ca544-213b-4fb4-a03c-0bfd279c01e9 Environmental → Air → Unknown EF 3.1 kg 4
f35f819a-15ba-4a4d-93a1-dc1520b1b300 Environmental → Ground → Agricultural EF 3.1 kg 4
61ed2f30-e367-4aac-919d-820eacc336ac Environmental → Ground → Non-agricultural EF 3.1 kg 4
15bf8cd4-cefc-471c-ad52-63e25d6bdcba Environmental → Ground → Unknown EF 3.1 kg 4
67623d99-a48e-40d0-b75e-3d2c145332a3 Environmental → Water → Long-term EF 3.1 kg 0
cc1da82b-c7cb-4bae-9476-edf7cd620195 Environmental → Water → Ocean EF 3.1 kg 4
769b5b9b-d032-40fa-b41b-fa83e8c14fe8 Environmental → Water → Surface water EF 3.1 kg 4
9d7344cf-69f0-4d71-a9df-5865a6c0d10e 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-feb2bd5f9242ce4d",
  "prefLabel": [
    {
      "@value": "2-(1-(2-hydroxy-3,5-di-tert-pentyl-phenyl)ethyl)-4,6-di-tert-pentylphenyl Acrylate/n",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1′-Hydroxy[2,2′-ethylidenebis[4,6-bis(1,1-dimethylpropyl)benzene]]-1-yl acrylate",
      "@language": "en",
      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "2,2′-Ethylidenebis(4,6-di-tert-amylphenol) monoacrylate",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Di-tert-amyl-6-[1-(3,5-di-tert-amyl-2-hydroxyphenyl)ethyl]phenyl acrylate",
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        ],
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      }
    },
    {
      "@value": "2-[1-(2-Hydroxy-3,5-di-tert-pentylphenyl)ethyl]-4,6-di-tert-pentylphenyl acrylate",
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    },
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      "@value": "2-[1-(2-Hydroxy-3,5-di-tert-pentylphenyl)ethyl]-4,6-tert-pentylphenyl acrylate",
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    },
    {
      "@value": "2-[1-[3,5-Bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl 2-propenoate",
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      }
    },
    {
      "@value": "2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester",
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  ],
  "properties": {
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      },
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        },
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          ]
        }
      ]
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    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
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          "CID:10907737;CAS:123968-25-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123968-25-2]"
      }
    }
  ],
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    "seed_uuid": "15bf8cd4-cefc-471c-ad52-63e25d6bdcba",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "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": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "123968-25-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=123968-25-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=123968-25-2"
        }
      ],
      "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": [
        "413-850-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=413-850-6"
      ],
      "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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