Consensus flow list

3-methyl-cyclohexanecarboxylic Acid Methyl Ester

fo-74ca2a37e1bc33a6

Identity

Type
Neutral molecule
CAS
7605-52-9
EC
700-420-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-methyl-cyclohexanecarboxylic Acid Methyl Ester

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

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AWZWUAFNPBYDLB-JGVFFNPUSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H16O2/c1-7-4-3-5-8(6-7)9(10)11-2/h7-8H,3-6H2,1-2H3, InChI=1S/C9H16O2/c1-7-4-3-5-8(6-7)9(10)11-2/h7-8H,3-6H2,1-2H3/t7-,8+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H]1CCC[C@H](C1)C(=O)OC
IUPAC name chemrof:IUPAC_name cis-(1R,3S)-3-methyl-1-cyclohexanecarboxylic acid methyl ester, cis-(1R,3S)-3-methylcyclohexanecarboxylic acid methyl ester, cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate, cis-methyl (1R,3S)-3-methylcyclohexanecarboxylate
Molecular formula chemrof:molecular_formula C9H16O2
Molecular mass chemrof:molecular_mass 156.225
Monoisotopic mass chemrof:monoisotopic_mass 156.11503
SMILES string chemrof:smiles_string COC(=O)C1CCCC(C)C1

Known URLs

5

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=7605-52-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.148.975 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4074649 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91799283 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76806349 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
40b261c0-9e99-4255-82b4-cc779e48537f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fc76277a-a5bc-4d62-93a7-a7b2e0247c75 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
a35e5146-49a1-4997-8b90-50c26f016c61 Environmental → Air → Indoor EF 3.1 kg 4
d9d5bf56-4638-44bc-b95b-45a790b227db Environmental → Air → Long-term EF 3.1 kg 0
65f4d3ca-8fea-41d0-ac9e-157e837a36b3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fee41a94-7e31-4644-ba56-f9ebafb12b41 Environmental → Air → Unknown EF 3.1 kg 4
d67331f8-90ef-48bf-a22d-1de0fa315062 Environmental → Ground → Agricultural EF 3.1 kg 4
e4fcca7b-b898-4468-b151-4d0fb536af7b Environmental → Ground → Non-agricultural EF 3.1 kg 4
4f6bd0ef-32b0-4c12-9dd7-d64d94de5e0c Environmental → Ground → Unknown EF 3.1 kg 4
a297fd1e-98c2-46d3-9c64-1b6cd9769bd7 Environmental → Water → Long-term EF 3.1 kg 0
a7732e09-9999-4e70-a74c-fe8672a399da Environmental → Water → Ocean EF 3.1 kg 4
e6865d0c-5f4b-463b-a2b2-88d8b6179eb6 Environmental → Water → Surface water EF 3.1 kg 4
a6fe2111-6473-4067-926c-775afcf5b238 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
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    },
    {
      "@value": "rel-Methyl (1R,3S)-3-methylcyclohexanecarboxylate",
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}

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