Consensus flow list

β-Ionone

fo-29bbb46c7db7d22c

Identity

Type
Neutral molecule
CAS
79-77-6
EC
201-224-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
65 across every transformer

Structure

Structure diagram for β-Ionone

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PSQYTAPXSHCGMF-BQYQJAHWSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)/C=C/C1=C(C)CCCC1(C)C
IUPAC name chemrof:IUPAC_name (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Molecular formula chemrof:molecular_formula C13H20O
Molecular mass chemrof:molecular_mass 192.302
Monoisotopic mass chemrof:monoisotopic_mass 192.151415, 192.15142
SMILES string chemrof:smiles_string CC(=O)C=CC1=C(C)CCCC1(C)C

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=79-77-6 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=85949-43-5 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32325 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.114 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.080.843 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021769 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=402758 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=46137 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL559945 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/beta-ionone enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/A7NRR1HLH6 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0036565 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.392C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J70.102E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C12287 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C12287 enrich_references.pubchem_identifier_url
knapsack knapsack:C00029816 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=47389 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-7204 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/638014 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=032326 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12565197 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12719936 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18031901 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22187222 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23413580 enrich_references.chebi_xrefs
reaxys reaxys:1909545 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27114873 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
93d8423b-5d6e-4582-88d0-c4bccfee6bf2 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
af56a95d-aab8-4f6f-a198-af1de81e453c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
feec5979-e2b2-4229-970a-87a25ba388ea Environmental → Air → Indoor EF 3.1 kg 4
19e39632-c826-4fc0-ad31-a71b7e2cdc15 Environmental → Air → Long-term EF 3.1 kg 0
4fa0e251-1431-401b-8310-0748d5a1d90c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f211a2fe-5737-46ae-8374-8cd816135504 Environmental → Air → Unknown EF 3.1 kg 4
26004ef3-8456-439f-a7c3-44dc79885937 Environmental → Ground → Agricultural EF 3.1 kg 4
1ba6d54f-e9e4-4b61-9c5b-6beec3d00232 Environmental → Ground → Non-agricultural EF 3.1 kg 4
e58c6d18-01ed-4dfd-a204-1ad7c5eefd90 Environmental → Ground → Unknown EF 3.1 kg 4
5c6885d8-e041-4a94-ad31-2f614c79fc54 Environmental → Water → Long-term EF 3.1 kg 0
45527519-8e76-4cb8-b886-38b6d2117069 Environmental → Water → Ocean EF 3.1 kg 4
97b75e37-45fa-49e5-be1b-f1495833db02 Environmental → Water → Surface water EF 3.1 kg 4
90539906-08c1-4487-9029-532d3f167a04 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (65 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-29bbb46c7db7d22c",
  "prefLabel": [
    {
      "@value": "β-Ionone",
      "@language": "en",
      "@lang": "en",
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  ],
  "altLabel": [
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      "@value": "(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one",
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    },
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      "@value": "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one",
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    },
    {
      "@value": "(E)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
      "@value": "(E)-4-(2,6,6-Trimethylcyclohex-1-enyl)but-3-en-2-one",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    {
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    },
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    },
    {
      "@value": "3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-",
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    },
    {
      "@value": "3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "beta-E-Ionone",
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      }
    },
    {
      "@value": "Beta-ionone",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Ionone beta",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "trans-beta-Ionone",
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    },
    {
      "@value": "trans-β-Lonone",
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  "properties": {
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      },
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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