Isophorone
fo-d70b9fb874f69197
Identity
- Type
- Neutral molecule
- CAS
- 78-59-1
- EC
- 201-126-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
17- 1,1,3-Trimethyl-3-cyclohexene-5-one
- 1,5,5-Trimethyl-3-oxocyclohexene
- 1-Cyclohexen-3-one, 1,5,5-trimethyl-
- 2-Cyclohexen-1-one, 3,5,5-trimethyl-
- 3,5,5-Trimethyl-2-cyclohexen-1-on
- 3,5,5-Trimethyl-2-cyclohexen-1-one
- 3,5,5-Trimethyl-2-cyclohexene-1-one
- 3,5,5-Trimethyl-2-cyclohexenone
- 3,5,5-trimethylcyclohex-2-en-1-one
- Isoacetophorone
- Isoforon
- Isoforone
- Isooctopherone
- Isophoron
- Izoforon
- α-Isophoron
- α-Isophorone
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| IUPAC name chemrof:IUPAC_name | Isophorone |
| Molecular formula chemrof:molecular_formula | C9H14O |
| Molecular mass chemrof:molecular_mass | 138.21 |
| Monoisotopic mass chemrof:monoisotopic_mass | 138.104465, 138.10447 |
| SMILES string chemrof:smiles_string | CC1=CC(=O)CC(C)(C)C1 |
Known URLs
28Where 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=78-59-1 | enrich_references.chebi_xrefs |
| cdc.gov | https://www.cdc.gov/niosh-rtecs/GW757E20.html | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34800 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.001.024 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0169 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8020759 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=403657 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4881 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1882894 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/isophorone | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2BR99VR6WA | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0031195 | enrich_references.chebi_xrefs |
| hts.usitc.gov | https://hts.usitc.gov/search?query=2914.29.10.00 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.954B | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C14743 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C14743 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00030540 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44741 | enrich_references.pubchem_identifier_url |
| ppdb | ppdb:1351 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/6544 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#1993 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23183344 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23472460 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23506080 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23923622 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1280721 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q415519 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Isophorone | enrich_references.chebi_xrefs |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| e2faddb0-6555-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 6 |
| fe0acd60-3ddc-11dd-a555-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 6 |
| a1661fdf-f900-4c6f-97c0-b4d67f11ba13 | Environmental → Air → Indoor | EF 3.1 | kg | 6 |
| fe0acd60-3ddc-11dd-a554-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a556-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 6 |
| fe0acd60-3ddc-11dd-a553-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 6 |
| fe0acd60-3ddc-11dd-a551-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 6 |
| fe0acd60-3ddc-11dd-a55a-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 6 |
| fe0acd60-3ddc-11dd-a552-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 6 |
| fe0acd60-3ddc-11dd-a558-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a55b-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 6 |
| fe0acd60-3ddc-11dd-a557-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 6 |
| 857cb32a3a7353adc9ea3782007e2819409ae6d0 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| fe0acd60-3ddc-11dd-a559-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 6 |
History
Everything that changed this substance (57 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