Butylbenzene

Benzene, butyl-, branched and linear

Property	Value
InChI2D key string chemrof:inchi2d_key_string	OCKPCBLVNKHBMX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
IUPAC name chemrof:IUPAC_name	Butylbenzene
Molecular formula chemrof:molecular_formula	C10H14
Molecular mass chemrof:molecular_mass	134.222
Monoisotopic mass chemrof:monoisotopic_mass	134.10955
SMILES string chemrof:smiles_string	CCCCc1ccccc1

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=68411-44-9	enrich_references.consensus_cas_link

Flow	Context	Source	Unit	CFs
fc94d85d-3079-4a87-980d-6e8843ec1af6	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
1aa048fa-e6e7-4d00-a86d-81103224354d	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
ceb1e228-19a4-4066-8d71-168bc5cff7b2	Environmental → Air → Indoor	EF 3.1	kg	2
eaa805df-7d90-4ddc-9587-f51cf2c82276	Environmental → Air → Long-term	EF 3.1	kg	0
07856af7-4515-44bf-9194-39f72d13dd02	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
b1fe07ec-4b28-40dc-aee9-b51756ac6f0f	Environmental → Air → Unknown	EF 3.1	kg	2
0e296b49-19f0-4c21-a33a-af3170a18617	Environmental → Ground → Agricultural	EF 3.1	kg	2
bfed9580-6689-4aec-9d3e-675005501cfd	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
6d975fef-2b97-4f73-9a80-f67840c24bc2	Environmental → Ground → Unknown	EF 3.1	kg	2
2217062a-d12e-4623-88ba-374646cba55e	Environmental → Water → Long-term	EF 3.1	kg	0
1987158f-b677-4585-948c-faf13a574184	Environmental → Water → Ocean	EF 3.1	kg	2
e27f68e4-fc72-4e3b-9cf0-9ccb57d4c7d0	Environmental → Water → Surface water	EF 3.1	kg	2
9a94c925-7526-476f-8bc9-d23fd9698435	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (52 changes)

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Flow object JSON

{
  "flow_object_id": "fo-19a7385e084b01db",
  "prefLabel": [
    {
      "@value": "Butylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Benzene, butyl-, branched and linear",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=68411-44-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      "provenance": {
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        "prov:hadPrimarySource": [
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      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
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        "CCCCc1ccccc1"
      ],
      "provenance": [
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        },
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCc1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3": [
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      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "rdfs:label": "InChIKey",
      "@value": [
        "OCKPCBLVNKHBMX-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCc1ccccc1"
        ]
      },
      "attested_by": {
        "OCKPCBLVNKHBMX-UHFFFAOYSA-N": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C10H14"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCc1ccccc1"
        ]
      },
      "attested_by": {
        "C10H14": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCc1ccccc1"
        ]
      },
      "attested_by": {
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          "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": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCc1ccccc1"
        ]
      },
      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68411-44-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "07856af7-4515-44bf-9194-39f72d13dd02",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
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      ],
      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "270-126-0"
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      "rdfs:seeAlso": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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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": [
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  ]
}

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Butylbenzene

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

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