Ionone, Methyl-
fo-8dc86ba33ebb0cd9
Identity
- Type
- Neutral molecule
- CAS
- 1335-46-2
- EC
- 215-635-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 3 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
3- 6-Methylionone
- Methylionone
- Methylionone 70
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | VPKMGDRERYMTJX-CMDGGOBGSA-N, ZKNCYRGCDNDMLY-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C14H22O/c1-10-8-9-14(4,5)13(12(10)3)7-6-11(2)15/h6-7,13H,8-9H2,1-5H3, InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+ |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CCC(=O)/C=C/C1C(=CCCC1(C)C)C |
| IUPAC name chemrof:IUPAC_name | (E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)-1-penten-3-one, (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one, 4-(2,3,6,6-tetramethyl-1-cyclohex-2-enyl)-3-buten-2-one, 4-(2,3,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Molecular formula chemrof:molecular_formula | C14H22O |
| SMILES string chemrof:smiles_string | CC1=C(C(C(CC1)(C)C)C=CC(=O)C)C, CCC(=O)C=CC1C(C)=CCCC1(C)C |
Known URLs
15Where 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=1335-46-2 | enrich_references.consensus_cas_link |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=93302-56-8 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:172145 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.004.403 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.014.214 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID501197970 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=163996 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1371285 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/methyl-alpha-ionone | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0035245 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J333.406F | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J76.408F | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5371084 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/57268278 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q3920656 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| af0497c0-101e-4f04-8302-95b1a3870f87 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| ed0413cf-38d4-47aa-a6de-0b14b5c77f1b | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 9835cdc7-7fe1-460b-b429-ce8549958cde | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 3a5a50f0-8efd-45ee-90d0-31493d64b54c | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 8ef0488a-01ff-4999-a6d6-48db842ad535 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| a187a910-2e06-40ff-b009-b0a586a71783 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 29073896-a0be-4893-a2f8-52d24aa13344 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| e5750eeb-3f4d-4bb9-9dd9-a47b97acde11 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| efaafa6b-ca97-4054-b0ca-62d67a9be04d | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 55624d2e-1e82-4f38-997b-8f9af7a449dc | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 194fe40e-85c6-45e2-92fd-43934122e9f7 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 89280b70-823e-4630-85e4-b523c895aaa3 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| ab3cb7d7-1146-4339-acfd-058dbc57557c | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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"https://echa.europa.eu/search-for-chemicals?query=215-635-0"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}