Consensus flow list

Identity

Type
Neutral molecule
CAS
149-57-5
EC
205-743-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-ethylhexanoic Acid

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OBETXYAYXDNJHR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
IUPAC name chemrof:IUPAC_name 2-ethylhexanoic Acid
Molecular formula chemrof:molecular_formula C8H16O2
Molecular mass chemrof:molecular_mass 144.214
Monoisotopic mass chemrof:monoisotopic_mass 144.11503
SMILES string chemrof:smiles_string CCCCC(CC)C(=O)O

Known URLs

16

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=149-57-5 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89058 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.222 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0477 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9025293 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8881 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1162485 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/01MU2J7VVZ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031230 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.965I enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01020087 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=157 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8697 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=530593 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q209384 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2-Ethylhexanoic_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
91ce4f3a-be48-46cb-85cb-9808119b6ad1 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
0a9218be-d687-4647-bf16-bf928676a954 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8d79a1cd-e714-4d91-8a9f-7a6f05689a28 Environmental → Air → Indoor EF 3.1 kg 4
5a480cb2-2b52-4a74-8032-824e0af957e6 Environmental → Air → Long-term EF 3.1 kg 0
82a6bc32-2b3d-44f1-823c-b7a956125127 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
0bb81f95-4428-4a5b-90c8-17735cc7f581 Environmental → Air → Unknown EF 3.1 kg 4
730ba48f-f2f6-436b-b281-3032ccd0ec65 Environmental → Ground → Agricultural EF 3.1 kg 4
5400825a-f671-47e1-9247-73e8169a0490 Environmental → Ground → Non-agricultural EF 3.1 kg 4
71c585ef-0613-47d7-bdd2-29373a59d9df Environmental → Ground → Unknown EF 3.1 kg 4
9752cfd4-0e9c-429d-ad2f-ad1e969ac313 Environmental → Water → Long-term EF 3.1 kg 0
28d57275-227c-4e6b-a73f-64ff26aa7f48 Environmental → Water → Ocean EF 3.1 kg 4
2198f1ae-9ea5-404e-bf5d-ee1ca2fbc4ce Environmental → Water → Surface water EF 3.1 kg 4
cbce3c08-76bd-4acb-aaf1-44e61b7ea6fa 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-53fe49edf56b6de8",
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  "altLabel": [
    {
      "@value": "(±)-2-Ethylhexanoic acid",
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    {
      "@value": "2-Ethyl-1-hexanoic acid",
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    {
      "@value": "2-Ethylhexoic acid",
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      "@value": "3-Heptanecarboxylic acid",
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      "@value": "Butylethylacetic acid",
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    {
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