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3-(4-tert-butylphenyl)acrylaldehyde

fo-6b247c00309e6594

Identity

Type
Neutral molecule
CAS
84434-23-1
EC
282-823-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-(4-tert-butylphenyl)acrylaldehyde

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ICSATJUWLAEQQU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H16O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h4-10H,1-3H3
IUPAC name chemrof:IUPAC_name 3-(4-tert-butylphenyl)acrylaldehyde
Molecular formula chemrof:molecular_formula C13H16O
Molecular mass chemrof:molecular_mass 188.27
Monoisotopic mass chemrof:monoisotopic_mass 188.120115
SMILES string chemrof:smiles_string CC(C)(C)c1ccc(C=CC=O)cc1

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=84434-23-1 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID201268532 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3019860 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126676142 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b716991a-b066-41b3-a86c-89229bd7603c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
759fb6e2-53c7-44bd-9df1-e71477da7178 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9794712a-3bdb-4901-973e-33671bf43b24 Environmental → Air → Indoor EF 3.1 kg 2
798800ae-9724-4394-b1e5-d7a9d2afca94 Environmental → Air → Long-term EF 3.1 kg 0
5a23a0d0-01ed-4c32-9e91-2246eb97bdb1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0c990338-1af8-413e-87b9-cb1ade5ed1e1 Environmental → Air → Unknown EF 3.1 kg 2
508dac4a-8cec-4cbb-8b1a-e1fa8c1ae46b Environmental → Ground → Agricultural EF 3.1 kg 2
8a977edc-c930-4e15-b584-46f22a1b4f8c Environmental → Ground → Non-agricultural EF 3.1 kg 2
ddf875ce-9c8a-4e0f-9d46-e4588dfea1b3 Environmental → Ground → Unknown EF 3.1 kg 2
9feb2392-c81a-4e99-8d9c-e92544954f9a Environmental → Water → Long-term EF 3.1 kg 0
649c5054-5ace-4d24-bf87-13ff9a31f6e1 Environmental → Water → Ocean EF 3.1 kg 2
34efcfd9-ddd7-4085-b942-3be267dfe1c8 Environmental → Water → Surface water EF 3.1 kg 2
173c7df4-519b-4dbd-a11d-54dd8bec2e8c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-6b247c00309e6594",
  "prefLabel": [
    {
      "@value": "3-(4-tert-butylphenyl)acrylaldehyde",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-[4-(1,1-Dimethylethyl)phenyl]-2-propenal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-tert-Butylcinnamaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cinnamaldehyde, p-tert-butyl-",
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      }
    },
    {
      "@value": "p-tert-Butylcinnamaldehyde",
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    "https://w3id.org/chemrof/inchi2d_string": {
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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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        "prov:wasDerivedFrom": "pubchem.identifiers[84434-23-1]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0c990338-1af8-413e-87b9-cb1ade5ed1e1",
    "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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      "@value": [
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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