Consensus flow list

[1α(e),2β]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one/n

fo-fe1c5609dca7de6e

Identity

Type
Neutral molecule
CAS
71048-82-3
EC
275-156-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for [1α(e),2β]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one/n

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XEJGJTYRUWUFFD-FNORWQNLSA-N, XEJGJTYRUWUFFD-HMZXWZJTSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+/t10-,12-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C/C(=O)[C@@H]1[C@@H](C)C=CCC1(C)C
IUPAC name chemrof:IUPAC_name 2-Buten-1-one, 1-[(1R,2S)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, (2E)-rel-
Molecular formula chemrof:molecular_formula C13H20O
Molecular mass chemrof:molecular_mass 192.302
Monoisotopic mass chemrof:monoisotopic_mass 192.151415
SMILES string chemrof:smiles_string CC=CC(=O)C1C(C)C=CCC1(C)C

Known URLs

22

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=41436-42-4 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=57378-68-4 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=71048-82-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.055.173 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.068.303 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID101366620 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1052456 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2052235 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4514620 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/delta-1-266-trimethyl-3-cyclohexen-1-yl-2-buten-1-one enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7F4RIE5P7E enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0035682 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.327.635F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J308.699B enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J65.767K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=47009 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12978217 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/42296 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5365916 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126615700 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27268183 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q81985100 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ee7b7144-0d1e-4203-86cb-d23c5170bebd Environmental → Air → Aircraft cruise height EF 3.1 kg 4
958b59b2-74e8-4919-97db-a8096808e5dc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
88f819ab-f97a-4d6f-ac22-8c781812d60f Environmental → Air → Indoor EF 3.1 kg 4
248484e9-0cad-4c3d-87c4-10df6886c95b Environmental → Air → Long-term EF 3.1 kg 0
819ca685-4530-4374-8af5-abee54bf1f2d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
11d2cf99-e88f-4957-907c-5943f073c28f Environmental → Air → Unknown EF 3.1 kg 4
70427b7a-7488-45ab-a7c8-a59fcdf027e4 Environmental → Ground → Agricultural EF 3.1 kg 4
77c7561e-d1ca-488f-9d37-2aa533bd0f06 Environmental → Ground → Non-agricultural EF 3.1 kg 4
dd2f989e-3a51-4c4c-9ba3-6b869459092b Environmental → Ground → Unknown EF 3.1 kg 4
06ec1a2b-6a6f-4435-84ac-95fb8f8fcb2a Environmental → Water → Long-term EF 3.1 kg 0
f5dccd13-0f09-44c9-8106-a5e37d26d0f2 Environmental → Water → Ocean EF 3.1 kg 4
d886f8de-ab89-4b6a-84db-3e28fc26c2c3 Environmental → Water → Surface water EF 3.1 kg 4
11952f94-17a3-4693-b855-8b4797b1345f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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