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4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal

fo-cca9b572555e7a63

Identity

Type
Neutral molecule
CAS
65405-84-7
EC
265-747-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ACVNYUMGXUDACR-UHFFFAOYSA-N, MXNVWZZDDFIWHW-UHFFFAOYSA-N, YNODHHMFOJADOU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h10-11H,5-9H2,1-4H3
IUPAC name chemrof:IUPAC_name Cyclohexenebutanal, α,2,2,6-tetramethyl-
Molecular formula chemrof:molecular_formula C14H24O, C14H26O
SMILES string chemrof:smiles_string CC1=C(CCC(C)C=O)C(C)(C)CCC1

Known URLs

6

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=65405-84-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.059.753 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5052339 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.602.719G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/103381 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/90410069 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
641fd5a6-5452-4bb8-9261-417cee242bb0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
73ad7e64-e417-4fec-9042-014a08092180 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f8db3363-dd12-4f55-aa44-e7b58338696c Environmental → Air → Indoor EF 3.1 kg 2
02e7c82b-671b-436c-bbd2-4521a1b43f4e Environmental → Air → Long-term EF 3.1 kg 0
5a1c68f1-4040-4f0c-a1aa-72dc19558402 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e11e75a6-5270-4738-9ec8-756902dc147a Environmental → Air → Unknown EF 3.1 kg 2
9cbd03e1-09f3-4a7c-bfda-4c44098db49c Environmental → Ground → Agricultural EF 3.1 kg 2
687404d7-dfb5-4def-9e8e-b4eb62523af2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
73d59067-e70d-467a-b88f-65beb0dd752e Environmental → Ground → Unknown EF 3.1 kg 2
c58e60d5-2d73-4fa4-8dd3-a3b65134c6ee Environmental → Water → Long-term EF 3.1 kg 0
43d62ab5-8e67-417c-853d-ecb05b3b54ac Environmental → Water → Ocean EF 3.1 kg 2
602d2407-98ed-4426-8acc-f8ba7a66edd0 Environmental → Water → Surface water EF 3.1 kg 2
9392a43a-4fd9-4472-aa84-2b641ef747b9 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-cca9b572555e7a63",
  "prefLabel": [
    {
      "@value": "4-(2,6,6-trimethyl-1-cyclohex-2-enyl)pentanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Methyl-4-(2,6,6-trimethyl-1(2)-cyclohexen-1-yl)butanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cetonal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexenebutanal, α,2,2,6-tetramethyl-",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α,2,2,6-Tetramethylcyclohexenebutanal",
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      "provenance": {
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  ],
  "properties": {
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        ]
      },
      "rdfs:label": "Molecular formula",
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    },
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
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        "Cyclohexenebutanal, α,2,2,6-tetramethyl-"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.602.719G",
      "provenance": {
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  ],
  "created_from": {
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    "seed_uuid": "02e7c82b-671b-436c-bbd2-4521a1b43f4e",
    "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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      "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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