3-(4-tert-butylphenyl)propanal

3-(p-tert-Butylphenyl)propanal
4-(1,1-Dimethylethyl)benzenepropanal
Benzenepropanal, 4-(1,1-dimethylethyl)-
Bourgeonal
Hydrocinnamaldehyde, p-tert-butyl-
p-tert-Butyldihydrocinnamaldehyde

Property	Value
InChI2D key string chemrof:inchi2d_key_string	FZJUFJKVIYFBSY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
IUPAC name chemrof:IUPAC_name	3-(4-tert-butylphenyl)propanal
Molecular formula chemrof:molecular_formula	C13H18O
Molecular mass chemrof:molecular_mass	190.286
Monoisotopic mass chemrof:monoisotopic_mass	190.135765
SMILES string chemrof:smiles_string	CC(C)(C)c1ccc(CCC=O)cc1

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=18127-01-0	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.038.182	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID6044808	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183621	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H3XVS6E70V	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J260.882K	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/64832	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q895217	enrich_references.pubchem_identifier_url
Wikipedia	https://en.wikipedia.org/wiki/Bourgeonal	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
2290d415-1989-4380-a60e-629bc02926bf	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
19b2710e-cc0b-43c3-8402-53e32bbf0624	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
65fb88de-c0ee-46f7-b3aa-67f999bd2d1f	Environmental → Air → Indoor	EF 3.1	kg	2
853ac366-a1f4-49fe-9c24-2e50192cbb50	Environmental → Air → Long-term	EF 3.1	kg	0
e2ca5992-7a73-49ec-801b-143565f6eab8	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
dcb43603-e994-4a41-85fe-9fd33db76b50	Environmental → Air → Unknown	EF 3.1	kg	2
dd2d6585-2d02-423d-86ff-310708dd9811	Environmental → Ground → Agricultural	EF 3.1	kg	2
9fad7a03-dafa-4724-86ce-b534706865a6	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
6ec8142b-bed5-49fb-8170-6c762b159033	Environmental → Ground → Unknown	EF 3.1	kg	2
2257fbba-0808-4f38-9b20-294739c996c7	Environmental → Water → Long-term	EF 3.1	kg	0
cc2d43f6-eb0d-4c00-8f84-9b2a1e480f34	Environmental → Water → Ocean	EF 3.1	kg	2
0627fdfb-8a00-4cd4-bb2f-96a976e60c35	Environmental → Water → Surface water	EF 3.1	kg	2
fe0e1d68-6bf5-4b32-955a-72e7d8be583f	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-fceb05855e420684",
  "prefLabel": [
    {
      "@value": "3-(4-tert-butylphenyl)propanal",
      "@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": "3-(p-tert-Butylphenyl)propanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:18127-01-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(1,1-Dimethylethyl)benzenepropanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:18127-01-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenepropanal, 4-(1,1-dimethylethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:18127-01-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bourgeonal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:18127-01-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hydrocinnamaldehyde, p-tert-butyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:18127-01-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-tert-Butyldihydrocinnamaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:18127-01-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H18O"
      ],
      "attested_by": {
        "C13H18O": [
          "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:64832"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1ccc(CCC=O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FZJUFJKVIYFBSY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "FZJUFJKVIYFBSY-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:64832"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1ccc(CCC=O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(C)c1ccc(CCC=O)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-(4-tert-butylphenyl)propanal"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1ccc(CCC=O)cc1"
          ]
        }
      ],
      "attested_by": {
        "CC(C)(C)c1ccc(CCC=O)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-(4-tert-butylphenyl)propanal"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1ccc(CCC=O)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-(4-tert-butylphenyl)propanal"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-(4-tert-butylphenyl)propanal"
        ]
      },
      "attested_by": {
        "3-(4-tert-butylphenyl)propanal": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        190.286
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1=CC=C(C=C1)CCC=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1ccc(CCC=O)cc1"
          ]
        }
      ],
      "attested_by": {
        "190.286": [
          "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": [
        190.135765
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1=CC=C(C=C1)CCC=O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1ccc(CCC=O)cc1"
          ]
        }
      ],
      "attested_by": {
        "190.135765": [
          "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=J260.882K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:64832;CAS:18127-01-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.038.182",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:64832;CAS:18127-01-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "18127-01-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6044808",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:64832;CAS:18127-01-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/Bourgeonal",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:64832;CAS:18127-01-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H3XVS6E70V",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:64832;CAS:18127-01-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/64832",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:64832;CAS:18127-01-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[18127-01-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183621",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:64832;CAS:18127-01-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q895217",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:64832;CAS:18127-01-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0627fdfb-8a00-4cd4-bb2f-96a976e60c35",
    "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": [
        "18127-01-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
        }
      ],
      "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": [
        "242-016-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=242-016-2"
      ],
      "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"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

3-(4-tert-butylphenyl)propanal

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard