Consensus flow list

Identity

Type
NeutralMolecule
CAS
590-86-3
EC
209-691-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for 3-Methylbutanal

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string YGHRJJRRZDOVPD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name 3-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 CC(C)CC=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=590-86-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16638 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.811 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1748 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021619 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=404119 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL18360 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/3-methylbutyraldehyde enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/69931RWI96 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0006478 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.754G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07329 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07329 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38898 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-7031 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11552 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1989 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2058 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23182362 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24295708 enrich_references.chebi_xrefs
reaxys reaxys:773692 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q409554 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isovaleraldehyde enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
65152bc1-0c95-4481-b6e6-b030297ed9e3 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
44df7ea8-7fde-4560-b765-ae59629fda24 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d37489d6-c0e1-4199-97e9-57ab5f54c2d4 Environmental → Air → Indoor EF 3.1 kg 2
01203aff-eea5-474d-82d1-e8f68f1c6357 Environmental → Air → Long-term EF 3.1 kg 0
aa184bc5-e9d6-464b-9912-47c2ef03ea2a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3677374e-7d8f-433c-a2d7-1a9e0e139775 Environmental → Air → Unknown EF 3.1 kg 2
ae2f5f80-774a-41c5-a3ca-e54e987fcf16 Environmental → Ground → Agricultural EF 3.1 kg 2
911dc745-1609-43e8-9edb-8397c6898d9b Environmental → Ground → Non-agricultural EF 3.1 kg 2
7e120c72-9ed7-4d7d-a06b-7311e21d1f69 Environmental → Ground → Unknown EF 3.1 kg 2
41409491-0176-4034-a1dc-87d6db0c0946 Environmental → Water → Long-term EF 3.1 kg 0
1780ae39-640a-4ecb-92c9-4e04468843c8 Environmental → Water → Ocean EF 3.1 kg 2
9d12c8a3-0e31-46c9-a060-8c4b2876fea2 Environmental → Water → Surface water EF 3.1 kg 2
a993ba7a-2943-4b4c-83a9-be6b2b1c544a Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-afd3a89e7a65c37c",
  "prefLabel": [
    {
      "@value": "3-Methylbutanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "CAS:590-86-3",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-Methyl-1-butanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=590-86-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-methylbutyraldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "beta-Methylbutanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_16638"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Butanal, 3-methyl-",
      "@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=590-86-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyraldehyde, 3-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=590-86-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "iso-C4H9CHO",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "iso-Valeraldehyde",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isoamyl aldehyde",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16638"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isoamylaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isopentaldehyde",
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    },
    {
      "@value": "Isopentanal",
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    },
    {
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    },
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Isovaleric aldehyde",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isovalerylaldehyde",
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    },
    {
      "@value": "β-Methylbutanal",
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