Consensus flow list

4-tert-butylcyclohexyl Acetate, Cis

fo-2db60807f3b1660e

Identity

Type
NeutralMolecule
CAS
10411-92-4
EC
233-881-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 4-tert-butylcyclohexyl Acetate, Cis

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

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MBZRJSQZCBXRGK-PHIMTYICSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)O[C@H]1CC[C@@H](C(C)(C)C)CC1
IUPAC name chemrof:IUPAC_name cis-1-Acetoxy-4-tert-butylcyclohexane
Molecular formula chemrof:molecular_formula C12H22O2
Molecular mass chemrof:molecular_mass 198.306
Monoisotopic mass chemrof:monoisotopic_mass 198.16198
SMILES string chemrof:smiles_string CC(=O)OC1CCC(C(C)(C)C)CC1

Known URLs

19

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=10411-92-4 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:189268 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.015.999 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.030.789 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.046.307 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1027974 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701014582 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70893643 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=163103 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1887173 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ATR4EHD017 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JN4PL52AKL enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0303915 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J46.191A enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J46.192J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J55.311E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/36081 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2289005 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q22030508 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2e516676-ad87-4c27-a2d9-1d11d459725b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
02654ba9-1d80-40c5-86dd-10b3c6421a58 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
510f68fa-5718-4a99-a385-5253fd40c298 Environmental → Air → Indoor EF 3.1 kg 4
08a3d228-8c7c-4e74-b1cc-7ab0e7805859 Environmental → Air → Long-term EF 3.1 kg 0
71bc0ce6-d8a9-4fe3-8321-3f72da4c34cd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
75b83c69-e977-4922-9cf5-463dca432bd6 Environmental → Air → Unknown EF 3.1 kg 4
e403fa56-0f42-4aa5-b7ce-67804ce63212 Environmental → Ground → Agricultural EF 3.1 kg 4
a69e9c07-c742-44b4-a464-d997ca31461c Environmental → Ground → Non-agricultural EF 3.1 kg 4
971f53bd-27a1-4b89-b568-bc009c6cadf6 Environmental → Ground → Unknown EF 3.1 kg 4
d59b02f6-9e32-4a43-a691-cbd15f53a010 Environmental → Water → Long-term EF 3.1 kg 0
001f464f-93dc-4ce4-8764-d2e9224e2d6b Environmental → Water → Ocean EF 3.1 kg 4
d91ec5f3-fe5b-44fc-9bcf-0985634a652b Environmental → Water → Surface water EF 3.1 kg 4
f52fba25-1f62-494d-a6de-105d43315c97 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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