Consensus flow list

Identity

Type
NeutralMolecule
CAS
33704-61-9
EC
251-649-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,1,2,3,3-pentamethyl-1,2,3,5,6,7-hexahydro-4h-inden-4-one

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MIZGSAALSYARKU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3
IUPAC name chemrof:IUPAC_name 1,1,2,3,3-pentamethyl-1,2,3,5,6,7-hexahydro-4h-inden-4-one
Molecular formula chemrof:molecular_formula C14H22O
Molecular mass chemrof:molecular_mass 206.329
Monoisotopic mass chemrof:monoisotopic_mass 206.167065
SMILES string chemrof:smiles_string CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C

Known URLs

9

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=33704-61-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.046.940 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8047399 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183584 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BZR4438MY4 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J308.527I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/92292 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q1047397 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Cashmeran enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
cd92d8c6-cea1-480c-8fc2-16046f78e8ed Environmental → Air → Aircraft cruise height EF 3.1 kg 4
1fdf3d79-4101-4551-84e8-0d0d44250b35 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d49b0a4d-e62b-4b74-9bf2-213ad1aad0dc Environmental → Air → Indoor EF 3.1 kg 4
f208aac5-b374-429b-aa74-dd166b5bd072 Environmental → Air → Long-term EF 3.1 kg 0
c69a2a56-50d9-41d0-bd5b-3d354855955c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
2a738798-d9fd-4100-8e90-658a4eee8a1d Environmental → Air → Unknown EF 3.1 kg 4
000509bd-2396-45a4-a832-2587b279f4c4 Environmental → Ground → Agricultural EF 3.1 kg 4
b6b30859-c637-4619-8c06-2c33d32acc72 Environmental → Ground → Non-agricultural EF 3.1 kg 4
7e61e48b-a3bb-480f-acd8-772f3846c47e Environmental → Ground → Unknown EF 3.1 kg 4
dbd82fdd-723e-4c37-b949-36703a939556 Environmental → Water → Long-term EF 3.1 kg 0
13a8cd01-a7d9-4f47-a03d-4fc2b2641804 Environmental → Water → Ocean EF 3.1 kg 4
b3ed8c1e-f1be-480d-a932-8ee2fa45dbfb Environmental → Water → Surface water EF 3.1 kg 4
c52cd916-4b3a-4f26-a18b-940f531ceb7c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "251-649-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=251-649-3"
      ],
      "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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