Consensus flow list

2-tert-butylcyclohexyl Acetate

fo-dd0b408523d393cd

Identity

Type
NeutralMolecule
CAS
20298-69-5
EC
243-718-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-tert-butylcyclohexyl Acetate

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

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FINOAUDUYKVGDS-MNOVXSKESA-N, FINOAUDUYKVGDS-WDEREUQCSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)O[C@@H]1CCCC[C@@H]1C(C)(C)C
IUPAC name chemrof:IUPAC_name cis-2-tert-Butylcyclohexyl acetate
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)OC1CCCCC1C(C)(C)C

Known URLs

6

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=20298-69-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.039.728 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2051845 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/87JN7005XU enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J46.178D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/21116400 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
539ea31c-9a18-406d-b739-e0846fd158b0 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
947b8b0d-3015-4687-8639-5a98f438584a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
62f2c85a-5fb6-4423-80f3-a25bbfa752fa Environmental → Air → Indoor EF 3.1 kg 4
0c33c6eb-31ef-47fb-8e07-95f1882629d7 Environmental → Air → Long-term EF 3.1 kg 0
0862145d-9207-4b65-b71a-a0dff772d18c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
1c62e592-ef81-45f9-b678-d2e8ca7aed0b Environmental → Air → Unknown EF 3.1 kg 4
756e8c93-fb9b-4f5d-8c66-45f5a61fe52f Environmental → Ground → Agricultural EF 3.1 kg 4
c51f3aac-7659-47ff-b605-bad04820ab9a Environmental → Ground → Non-agricultural EF 3.1 kg 4
5a65427a-6827-40bd-b4a0-254886b36851 Environmental → Ground → Unknown EF 3.1 kg 4
9e4faeee-dc6e-42ed-9541-fbea9de3c95c Environmental → Water → Long-term EF 3.1 kg 0
bdd32d04-703e-46a5-9145-10f182c5b0fa Environmental → Water → Ocean EF 3.1 kg 4
4e8d7e55-9b19-4942-86c9-4ee41c41629e Environmental → Water → Surface water EF 3.1 kg 4
01be55f1-529b-488a-8428-3f608d0a2f1e 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 
{
  "flow_object_id": "fo-dd0b408523d393cd",
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    {
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  "altLabel": [
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      }
    },
    {
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    },
    {
      "@value": "Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate, (1R,2R)-rel-",
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}

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