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2-ethylhexanal

fo-1ff25a6ae89a14cb

Identity

Type
Neutral molecule
CAS
123-05-7
EC
204-596-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-ethylhexanal

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LGYNIFWIKSEESD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-ethylhexanal
Molecular formula chemrof:molecular_formula C8H16O
Molecular mass chemrof:molecular_mass 128.215
Monoisotopic mass chemrof:monoisotopic_mass 128.120115, 128.12012
SMILES string chemrof:smiles_string CCCCC(C=O)CC

Known URLs

23

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=123-05-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87809 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.179 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0621 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9025291 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=42871 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1558074 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/SEN8S34O6U enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J24.149K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=123631 enrich_references.pubchem_identifier_url
patent patent:EP0753501 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31241 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1191 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/16316677 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18080545 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21094970 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22236953 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23762287 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25045602 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25427196 enrich_references.chebi_xrefs
reaxys reaxys:1700556 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q209379 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Ethylhexanal enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
56189ef2-7168-4573-a0e1-982e19db101f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
aeac4af2-9588-4b70-8521-88d8f60f6425 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
2955ce8d-2695-4a99-8405-a8b01d8b4285 Environmental → Air → Indoor EF 3.1 kg 4
28c87ad9-a14c-424c-892b-f7e3120954cc Environmental → Air → Long-term EF 3.1 kg 0
4abd89a2-a7a4-4e25-bf3f-4efa8bcf80a7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
10be9f9b-7bf1-4da4-92e3-2f1aa8327431 Environmental → Air → Unknown EF 3.1 kg 4
915fe3fe-dcd0-4234-8466-50b29972a806 Environmental → Ground → Agricultural EF 3.1 kg 4
d49b3a0b-6392-43fd-843c-49eeaf71702b Environmental → Ground → Non-agricultural EF 3.1 kg 4
cb6379a0-e0ca-4929-b53f-beba1b485824 Environmental → Ground → Unknown EF 3.1 kg 4
2cd6343e-7aa8-4d1d-a07f-055a0bb7c411 Environmental → Water → Long-term EF 3.1 kg 0
48d50c08-0bbd-4e30-b8b1-8f495169b007 Environmental → Water → Ocean EF 3.1 kg 4
5f96f46d-0352-4042-8f55-5db63f36269b Environmental → Water → Surface water EF 3.1 kg 4
bda3e41c-2efe-4b70-80e3-69fd46dbf44a Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-1ff25a6ae89a14cb",
  "prefLabel": [
    {
      "@value": "2-ethylhexanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(±)-2-Ethylhexanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=123-05-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-ethylcaproaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_87809"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-ethylhexaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_87809"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-ethylhexan-1-al",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_87809"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-ethylhexylaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-formylheptane",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "alpha-ethylcaproaldehyde",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "alpha-ethylhexanal",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "beta-propyl-alpha-ethylacrolein",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "butyl ethyl acetaldehyde",
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      "provenance": {
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    },
    {
      "@value": "butylethylacetaldehyde",
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      }
    },
    {
      "@value": "Caproaldehyde, α-ethyl-",
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    },
    {
      "@value": "ethylbutylacetaldehyde",
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      }
    },
    {
      "@value": "Hexanal, 2-ethyl-",
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    },
    {
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    },
    {
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