Consensus flow list

2,4,6-trimethylbenzaldehyde

fo-1645e61729d16017

Identity

Type
Neutral molecule
CAS
487-68-3
EC
207-662-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,4,6-trimethylbenzaldehyde

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HIKRJHFHGKZKRI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
IUPAC name chemrof:IUPAC_name 2,4,6-trimethylbenzaldehyde
Molecular formula chemrof:molecular_formula C10H12O
Molecular mass chemrof:molecular_mass 148.205
Monoisotopic mass chemrof:monoisotopic_mass 148.088815, 148.08882
SMILES string chemrof:smiles_string Cc1cc(C)c(C=O)c(C)c1

Known URLs

14

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=487-68-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:195893 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.966 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.21168786.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5052125 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=29094 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3560744 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4W00MG84DR enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0032016 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J113.341A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=45210 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10254 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q63408662 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Mesitaldehyde enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
35cafc25-8a01-4a48-91fd-8359f0241d60 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
84d2ebd7-1cdd-417b-9a57-a250d6aa90b3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3e5dd159-f7fa-42ec-8389-47bee74c11ba Environmental → Air → Indoor EF 3.1 kg 4
d2049249-8b16-4540-95da-e47a1be1dfa1 Environmental → Air → Long-term EF 3.1 kg 0
429ce35c-b076-4cfa-9d70-dbbb1699b92a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
dd159581-eb8a-4f0f-b83e-585ff4fbd1b9 Environmental → Air → Unknown EF 3.1 kg 4
bfd91655-4412-4dd0-b6b2-0e0e9cf22653 Environmental → Ground → Agricultural EF 3.1 kg 4
348899fa-2a65-4583-bba8-b0b5a8243892 Environmental → Ground → Non-agricultural EF 3.1 kg 4
8e54bb8f-865f-48fa-8f17-6fed4eb7c45f Environmental → Ground → Unknown EF 3.1 kg 4
b69e37aa-ebe7-4183-aa6a-3a56b8aa3892 Environmental → Water → Long-term EF 3.1 kg 0
c2ad07cb-66ae-4138-995e-edc0872fc561 Environmental → Water → Ocean EF 3.1 kg 4
7df81d81-fba9-453a-be87-a7eb437037fb Environmental → Water → Surface water EF 3.1 kg 4
4610b497-86b0-4bdb-a048-2750b31a327a 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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        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=487-68-3"
        }
      ],
      "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": [
        "207-662-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=207-662-1"
      ],
      "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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