Brightway Flows 1.0
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3-methyl-2-butenal

fo-1a62e1ca1d6a3b4f

Identity

Type
Neutral molecule
CAS
107-86-8
EC
203-527-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3-methyl-2-butenal

Alternative labels

19

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SEPQTYODOKLVSB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
IUPAC name chemrof:IUPAC_name 3-methyl-2-butenal
Molecular formula chemrof:molecular_formula C5H8O
Molecular mass chemrof:molecular_mass 84.118
Monoisotopic mass chemrof:monoisotopic_mass 84.05751, 84.057515
SMILES string chemrof:smiles_string CC(C)=CC=O

Known URLs

22

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=107-86-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15825 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.207 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1294 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8029606 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=149164 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL453815 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/3-methyl-2-butenal enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2JZ2B60W76 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0012157 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.338F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07330 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07330 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=41876 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=PRENAL enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/61020 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1989 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/1120289 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24254865 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8319634 enrich_references.chebi_xrefs
reaxys reaxys:1734740 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q27098245 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c0b40128-ffb9-4916-a81d-cfad7536ce53 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
74e6f3ec-1dc6-482b-b0ac-5208759355fb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d47bc3a3-ad1c-4edf-9edb-9b2373138ead Environmental → Air → Indoor EF 3.1 kg 4
2d542c9f-8093-4101-a885-2989123e5f02 Environmental → Air → Long-term EF 3.1 kg 0
e124ec0b-8915-4ed9-be8a-2fc690753424 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
6c0cf7b5-e95d-44d5-944c-cb2fc9ed3110 Environmental → Air → Unknown EF 3.1 kg 4
49daa69d-4df8-4697-ab81-ec1132998cce Environmental → Ground → Agricultural EF 3.1 kg 4
612bc372-4fdf-4963-bcf1-dc12c40fbbc0 Environmental → Ground → Non-agricultural EF 3.1 kg 4
5b92e946-a616-48c7-902f-2e30a5c61c96 Environmental → Ground → Unknown EF 3.1 kg 4
534e5720-699e-4862-aae5-e13317e14606 Environmental → Water → Long-term EF 3.1 kg 0
6c06ffc7-4708-45fb-bc1e-4dbeafc53cad Environmental → Water → Ocean EF 3.1 kg 4
ef07856b-5973-441b-9ca0-400782e46f64 Environmental → Water → Surface water EF 3.1 kg 4
276a5076-f923-4d60-b858-bc074c3d1d08 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-1a62e1ca1d6a3b4f",
  "prefLabel": [
    {
      "@value": "3-methyl-2-butenal",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Butenal, 3-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-2-buten-4-al",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "3,3-Dimethyl-acrylaldehyde",
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      "provenance": {
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    },
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    },
    {
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    {
      "@value": "3-Methyl-2-buten-1-al",
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    {
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    },
    {
      "@value": "3-Methylbut-2-enal",
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    },
    {
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    },
    {
      "@value": "Crotonaldehyde, 3-methyl-",
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