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4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid

fo-5b718d21d3d5de67

Identity

Type
Neutral molecule
CAS
68608-88-8
EC
271-807-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SRIYDGQCJPZPPK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(9-7-17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)
IUPAC name chemrof:IUPAC_name 4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid
Molecular formula chemrof:molecular_formula C18H30O3S
Molecular mass chemrof:molecular_mass 326.502
Monoisotopic mass chemrof:monoisotopic_mass 326.191566
SMILES string chemrof:smiles_string CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1

Known URLs

1

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=68608-88-8 enrich_references.consensus_cas_link

Elementary flows

13
Flow Context Source Unit CFs
a95506ce-e9ae-477f-87bd-abe52d9552d2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
afcc6a73-1c63-416b-ab23-fb1cda61dda3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
25630f48-f843-4ce2-ae06-127d97374f92 Environmental → Air → Indoor EF 3.1 kg 2
788bf031-1d89-42e4-8a12-dd9c66a6a035 Environmental → Air → Long-term EF 3.1 kg 0
c5aa8f36-805a-4086-9853-96ff60468b15 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
621f8f37-3a59-4306-8f96-8d016fa8ae6f Environmental → Air → Unknown EF 3.1 kg 2
d3346a72-0bc1-4d52-bcc5-d6dcab05dfca Environmental → Ground → Agricultural EF 3.1 kg 2
c750a46b-ebc2-45fc-b8d3-d3fca21f37e9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
65bd6f1d-908c-4a0f-880f-e68567698d66 Environmental → Ground → Unknown EF 3.1 kg 2
d6f34c4e-3013-4da5-ab7d-9d990971ea2f Environmental → Water → Long-term EF 3.1 kg 0
5e21a342-bf8c-472b-bf9a-466085ecd556 Environmental → Water → Ocean EF 3.1 kg 2
9f6d291e-57b3-461d-bf36-ef16932eb45c Environmental → Water → Surface water EF 3.1 kg 2
4052e47d-f044-4181-92c5-d4b37db916ae Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5b718d21d3d5de67",
  "prefLabel": [
    {
      "@value": "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid",
      "@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": "Benzenesulfonic acid, mono-C11-13-branched alkyl derivs.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68608-88-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
        ]
      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
      ],
      "provenance": [
        {
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          ]
        },
        {
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(9-7-17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)"
      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(9-7-17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "SRIYDGQCJPZPPK-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
        ]
      },
      "attested_by": {
        "SRIYDGQCJPZPPK-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C18H30O3S"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
        ]
      },
      "attested_by": {
        "C18H30O3S": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        326.502
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
        ]
      },
      "attested_by": {
        "326.502": [
          "rdkit_post_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": [
        326.191566
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
        ]
      },
      "attested_by": {
        "326.191566": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68608-88-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "68608-88-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "25630f48-f843-4ce2-ae06-127d97374f92",
    "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": [
        "68608-88-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"
        }
      ],
      "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": [
        "271-807-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=271-807-5"
      ],
      "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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