Consensus flow list

Identity

Type
Neutral molecule
CAS
3268-49-3
EC
221-882-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3-(methylthio)propionaldehyde

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CLUWOWRTHNNBBU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
IUPAC name chemrof:IUPAC_name 3-(methylthio)propionaldehyde
Molecular formula chemrof:molecular_formula C4H8OS
Molecular mass chemrof:molecular_mass 104.174
Monoisotopic mass chemrof:monoisotopic_mass 104.029586, 104.02959
SMILES string chemrof:smiles_string CSCCC=O

Known URLs

17

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
beilstein beilstein:1739289 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=3268-49-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:49017 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.019.893 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0515 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9027528 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=15874 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL333298 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/3-methylthiopropionaldehyde enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0AAO8V0F1R enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031857 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J13.022B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=45158 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18635 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2785 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2191936 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methional enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
74a11ff3-3af8-479a-a3f1-459c0a94abc6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b9eeea70-81c4-4ad6-be7c-af844e5542de Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
72ada997-4320-41b1-aa32-1e00839522f0 Environmental → Air → Indoor EF 3.1 kg 2
72f2a3b8-bf1a-47cd-aa73-949e3edc4944 Environmental → Air → Long-term EF 3.1 kg 0
d7cb0c65-62f5-42d6-8d1e-79347d4ed106 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9c3338d7-33cb-4991-962e-6df5e77d3ead Environmental → Air → Unknown EF 3.1 kg 2
1c00d006-d3d6-4b73-9b27-aedce598b736 Environmental → Ground → Agricultural EF 3.1 kg 2
128fbac0-b3f0-4ae8-8c92-950702001c27 Environmental → Ground → Non-agricultural EF 3.1 kg 2
a6564657-3dca-4936-a451-576f2c81132b Environmental → Ground → Unknown EF 3.1 kg 2
39b5d6db-4037-4c33-8dcd-57a2c3443705 Environmental → Water → Long-term EF 3.1 kg 0
7ee48de2-ee80-41b9-885c-26bb1a75b28f Environmental → Water → Ocean EF 3.1 kg 2
57ef73a8-4c43-420d-a2e9-f75463faa85b Environmental → Water → Surface water EF 3.1 kg 2
c182be0d-86c0-46cd-aebc-231a0ed18034 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a8cf277a469a6f77",
  "prefLabel": [
    {
      "@value": "3-(methylthio)propionaldehyde",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-(Methylmercapto)propanal",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "3-(Methylmercapto)propionaldehyde",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-(methylsulfanyl)propanal",
      "@language": "en",
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      "provenance": {
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    {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-methylsulfanylpropanal",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Methylsulfanylpropionaldehyde",
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      }
    },
    {
      "@value": "3-Methylthio-1-propanal",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methylthiopropan-1-one",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methylthiopropanaldehyde",
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    {
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    {
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    {
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    },
    {
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  "properties": {
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