2,6,6-trimethylcyclohex-2-ene-1,4-dione
fo-83ca12c558d2c6e0
Identity
- Type
- Neutral molecule
- CAS
- 1125-21-9
- EC
- 214-406-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
13- 2,6,6-Trimethyl-2-cyclohexen-1,4-dione
- 2,6,6-Trimethyl-2-cyclohexene-1,4-dione
- 2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-
- 3,5,5-Trimethyl-2-cyclohexene-1,4-dione
- 4-Ketoisophorone
- 4-Oxo-α-isophorone
- 4-Oxoisophorone
- 6-Oxoisophorone
- keto-Isophorone
- Ketoisophorone
- Oxoisophorone
- Oxopholone
- Oxophorone
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | AYJXHIDNNLJQDT-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 |
| IUPAC name chemrof:IUPAC_name | 2,6,6-trimethylcyclohex-2-ene-1,4-dione |
| Molecular formula chemrof:molecular_formula | C9H12O2 |
| Molecular mass chemrof:molecular_mass | 152.193 |
| Monoisotopic mass chemrof:monoisotopic_mass | 152.08373 |
| SMILES string chemrof:smiles_string | CC1=CC(=O)CC(C)(C)C1=O |
Known URLs
12Where 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=1125-21-9 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:179251 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.013.097 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.56162.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9021685 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/266-trimethylcyclohex-2-ene-14-dione | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/72WY3KLB5R | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0040216 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J94.748B | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48909 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/62374 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q1490748 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| dd20ddfc-f933-4ab4-abf8-ec07dbf7feaa | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 8a677b2f-e05e-46a1-99a5-046f45b1305e | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 077b4e7c-7527-4e30-b3b6-a22938134b09 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 6fcfd5eb-9c96-4976-9f98-251607364590 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 92a7184e-8821-4a71-804f-94dfab2c2e6e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| d82f9616-e2e3-4cb6-a4aa-f6483f7f921d | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| c8052b62-13e6-4eac-a1c3-1f74659bf3b7 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 6fcefe0e-b9f2-4fd2-a456-9c6c6b80e41c | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| ea588def-7b26-46fe-a083-480248f0f57b | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 7ee7bce0-8c2c-47d5-979c-13e622bfeb35 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 902391ee-90cf-4e75-9015-01162542c592 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| bde07413-16e9-4219-b4d5-eb8fe2064166 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| f3141c4e-dcea-4b79-bcc2-ae4520789f7e | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (53 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