Geranial
fo-2003b5ba8b724bcc
Identity
- Type
- Neutral molecule
- CAS
- 141-27-5
- EC
- 205-476-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
14- (2E)-3,7-Dimethyl-2,6-octadien-1-al
- (2E)-3,7-Dimethyl-2,6-octadienal
- (E)-3,7-Dimethyl-2,6-octadienal
- (e)-3,7-dimethylocta-2,6-dienal
- (E)-Neral
- 2,6-Octadienal, 3,7-dimethyl-, (2E)-
- 2,6-Octadienal, 3,7-dimethyl-, (E)-
- Geranaldehyde
- trans-3,7-Dimethyl-2,6-octadien-1-al
- trans-3,7-Dimethyl-2,6-octadienal
- trans-Geranial
- α-Citral
- β-Geranial
- β-Neral
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | WTEVQBCEXWBHNA-JXMROGBWSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC(C)=CCC/C(C)=C/C=O |
| IUPAC name chemrof:IUPAC_name | Geranial |
| Molecular formula chemrof:molecular_formula | C10H16O |
| Molecular mass chemrof:molecular_mass | 152.237 |
| Monoisotopic mass chemrof:monoisotopic_mass | 152.120115, 152.12012 |
| SMILES string chemrof:smiles_string | CC(C)=CCCC(C)=CC=O |
Known URLs
34Where 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=141-27-5 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16980 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.004.979 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.023.994 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1725 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID20881217 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6170 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1080997 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/citral | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/758ZMW724E | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0035078 | enrich_references.chebi_xrefs |
| hts.usitc.gov | https://hts.usitc.gov/search?query=2912.19.10.00 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.026E | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.073B | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C01499 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C01499 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/C15604 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00003035 | enrich_references.chebi_xrefs |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMPR0102010003 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMPR0102010003 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=127890 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28003 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=GERANIAL | enrich_references.chebi_xrefs |
| pharos.nih.gov | https://pharos.nih.gov/ligands/C5NTZQNZ98C8 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/638011 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#2810 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=032463 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=540537 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23938144 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24682420 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1721873 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1362890 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q410888 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Citral | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| e233ab47-6b4e-4953-b861-7af195dcd879 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 80b52bdb-dc1f-4cde-be31-4dede355e992 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| a04426fc-53d3-453f-94bf-91f1b35875d5 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 7a0a9f3b-95a6-4b38-983c-5493d44631d9 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| f4b9339b-c128-4e94-aede-9fbb7f54a9ac | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 0593cf90-7d34-4e4b-a37a-fdf2a0e6047a | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 22608514-449d-482a-a9c5-f1d2aef0ee9e | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 98671136-52d7-4589-ad0f-a5c22391f664 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 7102c272-5466-4f6a-82f6-213a07379850 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| e98622a9-ebcd-47d3-9358-cc931a97e912 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| cb13a6f5-f10f-4647-a8a3-5a56b3e4f7e7 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| e1727bf4-4be5-4472-892b-72a275ed49a6 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| d0669d8e-7ce3-4603-9d4c-8f24707d40f9 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
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