Consensus flow list

Identity

Type
Molecular complex
CAS
68610-51-5
EC
271-867-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for Phenol, 4-methyl-, Reaction Products With Dicyclopentadiene And Isobutylene

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UQQYHXZNSYZMEN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H12.C7H8O.C4H8/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-2-4-7(8)5-3-6;1-4(2)3/h1-2,4-5,7-10H,3,6H2;2-5,8H,1H3;1H2,2-3H3
IUPAC name chemrof:IUPAC_name 2-methylprop-1-ene;p-cresol;tricyclo[5.2.1.02,6]deca-3,8-diene, 4-methylphenol;2-methyl-1-propene;tricyclo[5.2.1.02,6]deca-3,8-diene, 4-methylphenol;2-methylprop-1-ene;tricyclo[5.2.1.02,6]deca-3,8-diene, isobutylene;p-cresol;tricyclo[5.2.1.02,6]deca-3,8-diene
Molecular formula chemrof:molecular_formula C21H28O
Molecular mass chemrof:molecular_mass 296.454
Monoisotopic mass chemrof:monoisotopic_mass 296.214016
SMILES string chemrof:smiles_string CC1=CC=C(C=C1)O.CC(=C)C.C1C=CC2C1C3CC2C=C3

Known URLs

4

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=68610-51-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.065.314 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/162222 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126609212 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
81af8d52-f169-49ec-a6b0-92ccca688162 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
765e89fd-e434-45b7-bec7-b3e8384728e9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
86388eef-a9e8-45a8-aa5d-d98514a0321c Environmental → Air → Indoor EF 3.1 kg 4
0e08fc58-fa0d-4a18-8b4d-4fa81a5aa5af Environmental → Air → Long-term EF 3.1 kg 0
6c01b294-f90e-4e14-ac6e-7c5b2ba6abb4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
80afa3c0-15a4-4e33-91dc-153f49d02401 Environmental → Air → Unknown EF 3.1 kg 4
312875e2-01f7-470b-9e0b-e3214b61d865 Environmental → Ground → Agricultural EF 3.1 kg 4
a22829f4-806f-48bf-ab2d-08dedafc655a Environmental → Ground → Non-agricultural EF 3.1 kg 4
38dd693e-0b28-401b-a66a-b011a6e11452 Environmental → Ground → Unknown EF 3.1 kg 4
b648fd8e-5f76-43c0-b519-39c8f5ff6465 Environmental → Water → Long-term EF 3.1 kg 0
e4fdce18-2d3f-4dcf-b721-de5bc4842b1e Environmental → Water → Ocean EF 3.1 kg 4
1f1d1410-3572-41bf-a193-c15861b91f6c Environmental → Water → Surface water EF 3.1 kg 4
1d07925b-182f-4bf5-9cd8-08f666e49bb4 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-f3fdfdcb813f91de",
  "prefLabel": [
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      "@value": "Phenol, 4-methyl-, Reaction Products With Dicyclopentadiene And Isobutylene",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [],
  "properties": {
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      "@value": [
        "C21H28O"
      ],
      "attested_by": {
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "UQQYHXZNSYZMEN-UHFFFAOYSA-N"
      ],
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      "rdfs:label": "InChIKey",
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    "https://w3id.org/chemrof/inchi2d_string": {
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        "InChI=1S/C10H12.C7H8O.C4H8/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-2-4-7(8)5-3-6;1-4(2)3/h1-2,4-5,7-10H,3,6H2;2-5,8H,1H3;1H2,2-3H3"
      ],
      "attested_by": {
        "InChI=1S/C10H12.C7H8O.C4H8/c1-2-9-7-4-5-8(6-7)10(9)3-1;1-6-2-4-7(8)5-3-6;1-4(2)3/h1-2,4-5,7-10H,3,6H2;2-5,8H,1H3;1H2,2-3H3": [
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      "rdfs:label": "InChI",
      "provenance": [
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        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
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        "4-methylphenol;2-methyl-1-propene;tricyclo[5.2.1.02,6]deca-3,8-diene",
        "4-methylphenol;2-methylprop-1-ene;tricyclo[5.2.1.02,6]deca-3,8-diene",
        "isobutylene;p-cresol;tricyclo[5.2.1.02,6]deca-3,8-diene"
      ],
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        ],
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        ],
        "4-methylphenol;2-methylprop-1-ene;tricyclo[5.2.1.02,6]deca-3,8-diene": [
          "enrich_references.pubchem_semantic"
        ],
        "isobutylene;p-cresol;tricyclo[5.2.1.02,6]deca-3,8-diene": [
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      },
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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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      "attested_by": {
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
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      "provenance": [
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  },
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  "created_from": {
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    "seed_uuid": "0e08fc58-fa0d-4a18-8b4d-4fa81a5aa5af",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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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/MolecularComplex"
  ]
}

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