Consensus flow list

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

Structure diagram for 2,6,6-trimethylcyclohex-2-ene-1,4-dione

Alternative labels

13

Properties

PropertyValue
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

12

Where 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.org 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)

Open the changes page

Full record

Flow object JSON
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