Consensus flow list

(1r,2s,5r)-5-methyl-2-(propan-2-yl)cyclohexyl (ethylamino)(oxo)acetate

fo-fb312f1391c5ad7f

Identity

Type
NeutralMolecule
CAS
1122460-01-8
EC
700-185-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (1r,2s,5r)-5-methyl-2-(propan-2-yl)cyclohexyl (ethylamino)(oxo)acetate

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

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VTSKTHILUKZQTB-GRYCIOLGSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H25NO3/c1-5-15-13(16)14(17)18-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16)/t10-,11+,12-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
IUPAC name chemrof:IUPAC_name (1r,2s,5r)-5-methyl-2-(propan-2-yl)cyclohexyl (ethylamino)(oxo)acetate
Molecular formula chemrof:molecular_formula C14H25NO3
Molecular mass chemrof:molecular_mass 255.358
Monoisotopic mass chemrof:monoisotopic_mass 255.183444
SMILES string chemrof:smiles_string CCNC(=O)C(=O)OC1CC(C)CCC1C(C)C

Known URLs

8

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=1122460-01-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.211.943 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.224.894 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID801035692 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/G2MB8B7PSM enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.496.253G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/25196074 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2571661 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ccaf7175-b76f-40d8-a6fb-8573e777538a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c6897b24-74f8-454e-9953-3798cb8770f7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
22ab5d82-a51f-4bc9-928c-1d8ba8150366 Environmental → Air → Indoor EF 3.1 kg 2
130cb35f-7bc7-4835-ab6c-684f60cbb1bc Environmental → Air → Long-term EF 3.1 kg 0
4cf5bc3f-30e2-4406-981d-b844ad675ab7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8f8b97a5-b86e-4449-93a0-6aeb40580e01 Environmental → Air → Unknown EF 3.1 kg 2
b38e97fb-d6be-4f68-b15c-2140d6b6e161 Environmental → Ground → Agricultural EF 3.1 kg 2
8c514b89-bafc-4fb2-98f8-c7f018f061ab Environmental → Ground → Non-agricultural EF 3.1 kg 2
deca1c43-92cb-4310-be78-526f5859d811 Environmental → Ground → Unknown EF 3.1 kg 2
cb011426-01bf-460c-ba5c-40c62a72562a Environmental → Water → Long-term EF 3.1 kg 0
f37eebe8-a8ae-4188-8a3b-bd82740089cc Environmental → Water → Ocean EF 3.1 kg 2
9ddf9570-e76b-46d7-8630-62bb4c5aa4fe Environmental → Water → Surface water EF 3.1 kg 2
8a47a9f7-4fed-4ed9-9c79-2229befecee4 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-fb312f1391c5ad7f",
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    {
      "@value": "(1r,2s,5r)-5-methyl-2-(propan-2-yl)cyclohexyl (ethylamino)(oxo)acetate",
      "@language": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2-(ethylamino)-2-oxoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2-(ethylamino)-2-oxo-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester",
      "@language": "en",
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      }
    },
    {
      "@value": "Frescolat X-Cool",
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      }
    },
    {
      "@value": "Menthyl ethylamido oxalate",
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}

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