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2,4-dimethyl-6-(1-methyl-pentadecyl)phenol

fo-2b0a86da816ada29

Identity

Type
Neutral molecule
CAS
134701-20-5
EC
411-220-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2,4-dimethyl-6-(1-methyl-pentadecyl)phenol

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string TVWGHFVGFWIHFN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3
IUPAC name chemrof:IUPAC_name 2,4-dimethyl-6-(1-methyl-pentadecyl)phenol
Molecular formula chemrof:molecular_formula C24H42O
Molecular mass chemrof:molecular_mass 346.599
Monoisotopic mass chemrof:monoisotopic_mass 346.323566
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O

Known URLs

8

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=134701-20-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.070 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.167.124 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2051685 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/OGQ74R167A enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J911.621D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/164362 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27285648 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
02468b45-2847-4f32-af70-041119a656c9 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b2db8284-7115-4278-96e4-51d71c003f84 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1ca2eddf-8bd6-42ff-9713-aeaea0583206 Environmental → Air → Indoor EF 3.1 kg 2
7e974e42-cdb5-4b04-9be2-55496f8076b6 Environmental → Air → Long-term EF 3.1 kg 0
74e28007-301e-4c43-9e3d-a7b72815c5b6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
af60d364-8e93-48b7-b3a8-7fcb0781f51b Environmental → Air → Unknown EF 3.1 kg 2
6a76f18d-7ede-48ac-98cd-065f082fa920 Environmental → Ground → Agricultural EF 3.1 kg 2
98fb5043-0475-4c62-9c86-f9cf05383479 Environmental → Ground → Non-agricultural EF 3.1 kg 2
6e0ed8d4-1509-43a0-9c34-927e5a00f2f4 Environmental → Ground → Unknown EF 3.1 kg 2
1f6aadf9-b59f-40a7-8c01-2bb4cb6a11e3 Environmental → Water → Long-term EF 3.1 kg 0
bc881532-800a-472a-89af-e3f9d8872ddb Environmental → Water → Ocean EF 3.1 kg 2
8d134dda-0e5e-4129-b3ef-5b8136b3555e Environmental → Water → Surface water EF 3.1 kg 2
a2668d3c-8b97-4447-b369-4712ba99bebf Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2b0a86da816ada29",
  "prefLabel": [
    {
      "@value": "2,4-dimethyl-6-(1-methyl-pentadecyl)phenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,4-Dimethyl-6-(1-methylpentadecyl)phenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:134701-20-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=134701-20-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:134701-20-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=134701-20-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C24H42O"
      ],
      "attested_by": {
        "C24H42O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:164362"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "TVWGHFVGFWIHFN-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "TVWGHFVGFWIHFN-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3"
      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2,4-dimethyl-6-(1-methyl-pentadecyl)phenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,4-dimethyl-6-(1-methyl-pentadecyl)phenol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2,4-dimethyl-6-(1-methyl-pentadecyl)phenol"
        ]
      },
      "attested_by": {
        "2,4-dimethyl-6-(1-methyl-pentadecyl)phenol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCC(C)C1=CC(=CC(=C1O)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O"
          ]
        }
      ],
      "attested_by": {
        "346.599": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        346.323566
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCC(C)C1=CC(=CC(=C1O)C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O"
          ]
        }
      ],
      "attested_by": {
        "346.323566": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J911.621D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[134701-20-5]"
      }
    },
    {
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      "provenance": {
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      }
    },
    {
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    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
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    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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    {
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[134701-20-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27285648",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[134701-20-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02468b45-2847-4f32-af70-041119a656c9",
    "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": [
        "134701-20-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=134701-20-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        "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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