3,7-dimethyloct-6-en-1-yl Acetate
fo-584de69400547289
Identity
- Type
- Neutral molecule
- CAS
- 150-84-5
- EC
- 205-775-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
16- (±)-Citronellyl acetate
- 1-Acetoxy-3,7-dimethyloct-6-ene
- 3,7-Dimethyl-6-octen-1-yl acetate
- 3,7-Dimethyloct-6-enyl acetate
- 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate
- 6-Octen-1-ol, 3,7-dimethyl-, acetate
- 8-Acetoxy-2,6-dimethyl-2-octene
- beta-citronellol acetate
- beta-citronellyl acetate
- Cephrol acetate
- Citronellol acetate
- Citronellyl acetate
- dl-Citronellol acetate
- O-Acetyl-β-citronellol
- β-Citronellol acetate
- β-Citronellyl acetate
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | JOZKFWLRHCDGJA-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 |
| IUPAC name chemrof:IUPAC_name | 3,7-dimethyloct-6-en-1-yl Acetate |
| Molecular formula chemrof:molecular_formula | C12H22O2 |
| Molecular mass chemrof:molecular_mass | 198.306 |
| Monoisotopic mass chemrof:monoisotopic_mass | 198.16198 |
| SMILES string chemrof:smiles_string | CC(=O)OCCC(C)CCC=C(C)C |
Known URLs
22Where 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=150-84-5 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70478 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.005.251 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.060.742 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID5051739 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4893 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1453648 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/citronellyl-acetate | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/IZ420RT3OY | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0034160 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.964E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C12298 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C12298 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00035564 | enrich_references.chebi_xrefs |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMPR0102010015 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMPR0102010015 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46707 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/9017 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20964319 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1723886 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/2056062 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27138814 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f205c215-afe1-4783-bba9-2ef820f5f7f3 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 2c08d74a-98ba-4cc7-9882-7e27abde8537 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| bc1dadba-a196-43c6-805c-3074945540db | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| c9c2e4ef-c8a7-4678-b420-4ddeff2dca19 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| c697ebdd-9432-466e-8b9a-07770d54440a | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 707e7189-7c2d-4012-bcf3-4b5a69f8565f | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 55e8cf4b-2f91-48a4-a985-6c6986012eee | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 744f8a2c-0c67-49f3-b39e-3607c7d7bef2 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| bf93d5db-efd3-429c-b402-9298257a5cab | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| f6f48f59-ec7f-4586-9ea8-6741c01843b8 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 2587d88b-4ee9-4f9c-939e-2a464fcc10c1 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 610d92a4-338a-4343-a221-1bb23155f6d7 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| bac1f673-39b3-4bb1-9e24-ea3d6f674d8e | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works