Geranyl acetate
fo-7a3bb40c7cc18631
Identity
- Type
- Neutral molecule
- CAS
- 105-87-3
- EC
- 203-341-5
- 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
20- (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate
- (2E)-geranyl acetate
- (E)-3,7-Dimethyl-2,6-octadien-1-ol acetate
- (E)-3,7-Dimethyl-2,6-octadienyl acetate
- (E)-3,7-Dimethylocta-2,6-dien-1-yl acetate
- 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2E)-
- 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2E)-
- 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-
- 3,7-Dimethyl-2,6-octadien-1-ol acetate
- 3,7-dimethylocta-2,6-dien-1-yl Acetate (e)-
- Acetic acid (2E)-3,7-dimethyl-2,6-octadienyl ester
- Acetic acid geraniol ester
- Acetic acid geranyl ester
- Bay pine (oyster) oil
- Geraniol acetate
- Geranyl ethanoate
- trans-1-Acetoxy-3,7-dimethyl-2,6-octadiene
- trans-3,7-dimethyl-2,6-octadien-1-yl acetate
- trans-Geranyl acetate
- β-Geranyl acetate
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | HIGQPQRQIQDZMP-DHZHZOJOSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC(=O)OC/C=C(\C)CCC=C(C)C |
| IUPAC name chemrof:IUPAC_name | Geranyl acetate |
| Molecular formula chemrof:molecular_formula | C12H20O2 |
| Molecular mass chemrof:molecular_mass | 196.29 |
| Monoisotopic mass chemrof:monoisotopic_mass | 196.14633 |
| SMILES string chemrof:smiles_string | CC(=O)OCC=C(C)CCC=C(C)C |
Known URLs
27Where 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=105-87-3 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=68311-13-7 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5331 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.003.038 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.063.388 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0020654 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2584 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1369384 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/geranyl-acetate | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3W81YG7P9R | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0035157 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.032K | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J46.477E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C09861 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C09861 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00003046 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA07010189 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3834 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3839 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-9758 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/1549026 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=341954 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/25698327 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1722815 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1807120 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q426437 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Geranyl_acetate | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f4a5dc24-9d71-442f-9431-bbc6f01a4fca | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 1842ae2c-21e0-4db3-a313-e93e5f9c1544 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 49610e40-0e53-40ce-8850-3092700b832f | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 707d22e7-d7dd-4af9-b674-8a4b86dfeb92 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| e1d2e0a2-4aca-440b-93c5-3565c56899bf | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| fb04c1bf-22a8-4f19-b986-179288770955 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 2c07980c-bc0e-41f5-8c26-338f26457ab6 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 3dc13d10-dad8-4c74-a424-7b27d2ef176e | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 8b7421a8-a525-441e-83e2-ea519a614ad9 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 9a67e162-1ed9-40df-918c-95ed31b2036c | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 7eccb186-7a5e-4b90-a3d7-429289c67976 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| b13b0a20-a2e6-4614-ae20-a18c218084bd | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 3acc4923-5140-4b1c-9d55-34a6ca9d06cb | 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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