Consensus flow list

1,1-dimethylethyl 4(or 5)-chloro-2-methylcyclohexanecarboxylate

fo-37c86b2df10a2297

Identity

Type
NeutralMolecule
CAS
12002-53-8
EC
234-416-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,1-dimethylethyl 4(or 5)-chloro-2-methylcyclohexanecarboxylate

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

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string APMORJJNVZMVQK-UHFFFAOYSA-N, WXTJNIRCHYDKBK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/2C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4;1-8-5-6-9(13)7-10(8)11(14)15-12(2,3)4/h2*8-10H,5-7H2,1-4H3, InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
IUPAC name chemrof:IUPAC_name 4-chloro-2-methyl-1-cyclohexanecarboxylic acid tert-butyl ester, 4-chloro-2-methyl-1-cyclohexanecarboxylic acid tert-butyl ester;5-chloro-2-methyl-1-cyclohexanecarboxylic acid tert-butyl ester, 4-chloro-2-methyl-cyclohexanecarboxylic acid tert-butyl ester, 4-chloro-2-methyl-cyclohexanecarboxylic acid tert-butyl ester;5-chloro-2-methyl-cyclohexanecarboxylic acid tert-butyl ester, tert-butyl 4-chloranyl-2-methyl-cyclohexane-1-carboxylate, tert-butyl 4-chloranyl-2-methyl-cyclohexane-1-carboxylate;tert-butyl 5-chloranyl-2-methyl-cyclohexane-1-carboxylate, tert-butyl 4-chloro-2-methyl-cyclohexanecarboxylate, tert-butyl 4-chloro-2-methyl-cyclohexanecarboxylate;tert-butyl 5-chloro-2-methyl-cyclohexanecarboxylate, tert-butyl 4-chloro-2-methylcyclohexane-1-carboxylate, tert-butyl 4-chloro-2-methylcyclohexane-1-carboxylate;tert-butyl 5-chloro-2-methylcyclohexane-1-carboxylate
Molecular formula chemrof:molecular_formula C12H21ClO2, C24H42Cl2O4
SMILES string chemrof:smiles_string CC1CC(CCC1C(=O)OC(C)(C)C)Cl, CC1CCC(CC1C(=O)OC(C)(C)C)Cl.CC1CC(CCC1C(=O)OC(C)(C)C)Cl

Known URLs

7

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=12002-53-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.031.274 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70881005 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.380J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20056442 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/546164 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q15632717 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ea430902-07cb-48ce-b8c1-cbf92c090a41 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f1a06b30-4cd4-40bf-85f8-0856c0c04250 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
60b228d1-ea46-4c8f-8d50-2b5732a56ef1 Environmental → Air → Indoor EF 3.1 kg 2
d20b84f1-d0b2-4b9f-91cd-28a391601e6d Environmental → Air → Long-term EF 3.1 kg 0
4cc80f1e-8823-41db-8b04-b34cc671ca87 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
cc6abdb6-9c14-466d-bc5b-d8e330c285b3 Environmental → Air → Unknown EF 3.1 kg 2
f745c544-05e2-4490-b6e6-a8a04d15ff53 Environmental → Ground → Agricultural EF 3.1 kg 2
c6080a1b-231f-4a09-94c7-76c894b276dc Environmental → Ground → Non-agricultural EF 3.1 kg 2
90f9c1be-c7d3-4b5d-bb6f-91ffc13f521f Environmental → Ground → Unknown EF 3.1 kg 2
056582dd-8c9f-49af-95c6-46791754e97c Environmental → Water → Long-term EF 3.1 kg 0
53b7dad3-8ec1-49d6-8df3-56872327b37d Environmental → Water → Ocean EF 3.1 kg 2
fb5f0fe0-2406-40e7-9b63-8988622bf3e7 Environmental → Water → Surface water EF 3.1 kg 2
05b1a77c-ee41-4710-b3b2-a63e61e43e1e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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