Brightway Flows 1.0
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Citronellal

fo-e7f952386aecf26e

Identity

Type
Neutral molecule
CAS
106-23-0
EC
203-376-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Citronellal

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NEHNMFOYXAPHSD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
IUPAC name chemrof:IUPAC_name Citronellal
Molecular formula chemrof:molecular_formula C10H18O
Molecular mass chemrof:molecular_mass 154.253
Monoisotopic mass chemrof:monoisotopic_mass 154.135765, 154.13577
SMILES string chemrof:smiles_string CC(C)=CCCC(C)CC=O

Known URLs

28

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:1209447 enrich_references.chebi_xrefs
beilstein beilstein:1720789 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=106-23-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:47856 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.070 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3041790 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=46106 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL447944 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/citronellal enrich_references.pubchem_identifier_url
gmelin gmelin:1521962 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QB99VZZ7GZ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0035841 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.239E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C17384 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C17384 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=134561 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7794 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/10771133 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22382815 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22559719 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22972327 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23047114 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23064632 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23065287 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23071142 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9540973 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q61651085 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Citronellal enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
8b9539a4-8808-45bd-9f4d-4f38d01e1e42 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
1f7efd6b-f40e-4d6a-af9b-5be05bab9fab Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7dadd64d-43dc-4e34-be6d-7caa99ecab3d Environmental → Air → Indoor EF 3.1 kg 4
cf5e0036-e25b-4416-953d-134181b4a37d Environmental → Air → Long-term EF 3.1 kg 0
282837dc-9f28-4324-9a10-170f7b07757f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ed192403-cabf-4f87-8733-9e96f1172471 Environmental → Air → Unknown EF 3.1 kg 4
7d7ff8ef-d888-4388-87b2-be4959063d45 Environmental → Ground → Agricultural EF 3.1 kg 4
03cd3164-3139-415b-ada8-f3d2538dc97d Environmental → Ground → Non-agricultural EF 3.1 kg 4
51df4c3b-197e-4bf8-8511-906e34cf7dd1 Environmental → Ground → Unknown EF 3.1 kg 4
b5930e58-e91c-40d1-a0b2-da4e275e965f Environmental → Water → Long-term EF 3.1 kg 0
6e12f733-7de3-41a4-a671-ebcdd7019445 Environmental → Water → Ocean EF 3.1 kg 4
297bedec-fdd4-46d0-8081-8439cda27413 Environmental → Water → Surface water EF 3.1 kg 4
4fd4128f-d504-40ff-90b9-f4fc8d0ef17f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e7f952386aecf26e",
  "prefLabel": [
    {
      "@value": "Citronellal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,3-dihydrocitral",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,7-dimethyl-6-octen-1-al",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
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      }
    },
    {
      "@value": "3,7-Dimethyloct-6-en-1-al",
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    },
    {
      "@value": "3,7-dimethyloct-6-enal",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    {
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    {
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    },
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      }
    },
    {
      "@value": "rac-Citronellal",
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    },
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      "@value": "Rhodinal",
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