Consensus flow list

Identity

Type
Neutral molecule
CAS
96-17-3
EC
202-485-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 2-Methylbutanal

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BYGQBDHUGHBGMD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-Methylbutanal
Molecular formula chemrof:molecular_formula C5H10O
Molecular mass chemrof:molecular_mass 86.134
Monoisotopic mass chemrof:monoisotopic_mass 86.07316, 86.073165
SMILES string chemrof:smiles_string CCC(C)C=O

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=96-17-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16182 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.260 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2021818 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=77077 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2270060 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-methylbutyraldehyde enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/47H597M1YY enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031526 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.111C enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02223 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02223 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=87141 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7284 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3371 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/15667998 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23461409 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24281757 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24295708 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25148982 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25315151 enrich_references.chebi_xrefs
reaxys reaxys:1633540 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q15633241 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
39ea9df0-d57c-4ce1-a8bd-4f4ccec5ac42 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
17604e40-297d-4ac8-b350-5ab54bbea936 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1c18bda8-f0a8-4961-9462-ebdd2edadf8a Environmental → Air → Indoor EF 3.1 kg 2
e3b88dd6-640e-4913-9f98-bbb664bc173c Environmental → Air → Long-term EF 3.1 kg 0
44271414-659a-49a1-9568-4e14dd5cad4a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c14ff612-526f-4a76-8cd5-aaa11e74a008 Environmental → Air → Unknown EF 3.1 kg 2
ed915759-5a40-4eb7-bdd7-baf078a58374 Environmental → Ground → Agricultural EF 3.1 kg 2
e4b1de4c-0ff6-4709-a015-95a22019b2db Environmental → Ground → Non-agricultural EF 3.1 kg 2
5c657f8d-6aed-4e25-8634-0c9b28f93eb6 Environmental → Ground → Unknown EF 3.1 kg 2
1a378fa6-f8c7-48c3-bdf4-1a2511ed32c0 Environmental → Water → Long-term EF 3.1 kg 0
77dd3efb-1bd9-47e1-98c1-4fa6308b1af8 Environmental → Water → Ocean EF 3.1 kg 2
3e30525c-b9dd-41dd-802a-7526d881d1a2 Environmental → Water → Surface water EF 3.1 kg 2
127668d9-ec4e-4cbb-887f-b5750afdc38a Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
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  ],
  "altLabel": [
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    },
    {
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    {
      "@value": "(±)-2-Methylbutyraldehyde",
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    },
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