Consensus flow list

Methyl Trans-3-oxo-2-pentylcyclopentanecarboxylate

fo-57d2778c7ea1b099

Identity

Type
Neutral molecule
CAS
1271488-66-4
EC
700-527-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Methyl Trans-3-oxo-2-pentylcyclopentanecarboxylate

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

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UQWSOBVONQGHLN-VHSXEESVSA-N, UQWSOBVONQGHLN-ZJUUUORDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCC[C@@H]1C(=O)CC[C@H]1C(=O)OC
IUPAC name chemrof:IUPAC_name Methyl Trans-3-oxo-2-pentylcyclopentanecarboxylate
Molecular formula chemrof:molecular_formula C12H20O3
Molecular mass chemrof:molecular_mass 212.289
Monoisotopic mass chemrof:monoisotopic_mass 212.141244
SMILES string chemrof:smiles_string CCCCCC1C(=O)CCC1C(=O)OC

Known URLs

3

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=1271488-66-4 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70893683 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/165339425 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
f76b1940-6a46-4cfe-91ec-82a697a98ff7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
68a73ac9-1748-4e3c-adf0-1eca04e0f896 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
73eca1a0-a4b1-4bb0-b263-ad7145bde51c Environmental → Air → Indoor EF 3.1 kg 2
60614df1-ef81-452a-93a5-772bb02ab03f Environmental → Air → Long-term EF 3.1 kg 0
fea16286-c4aa-4483-84e8-996428e4a084 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
dfdcf1ad-be34-469b-a852-fb9ee87b685e Environmental → Air → Unknown EF 3.1 kg 2
7d28a93e-25f5-4db7-8282-356147292131 Environmental → Ground → Agricultural EF 3.1 kg 2
c3507c74-f42f-426c-b0db-a0cb0ac10dd8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ff95da01-e8b5-4d8f-9a5e-0440c9980227 Environmental → Ground → Unknown EF 3.1 kg 2
7bff1a5e-1141-45c4-abc6-4d596ce2a0de Environmental → Water → Long-term EF 3.1 kg 0
e8471910-6593-4621-b0d7-a3dbd21d0a1f Environmental → Water → Ocean EF 3.1 kg 2
0351e655-c0fb-4337-bc0a-933bbdd9e72c Environmental → Water → Surface water EF 3.1 kg 2
d04bbbd1-4635-47b9-87dc-97d0b118d499 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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}

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