Consensus flow list

Identity

Type
Neutral molecule
CAS
61597-98-6
EC
612-179-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Propanoic Acid, 2-hydroxy-, (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl Ester, (2s)-

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 UJNOLBSYLSYIBM-NOOOWODRSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10+,11+,12-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O
IUPAC name chemrof:IUPAC_name Propanoic Acid, 2-hydroxy-, (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl Ester, (2s)-
Molecular formula chemrof:molecular_formula C13H24O3
Molecular mass chemrof:molecular_mass 228.332
Monoisotopic mass chemrof:monoisotopic_mass 228.172545
SMILES string chemrof:smiles_string CC1CCC(C(C)C)C(OC(=O)C(C)O)C1

Known URLs

10

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=61597-98-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.123.705 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID301036338 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/l-menthyl-lactate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2BF9E65L7I enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.087.003H enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=47689 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7076215 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1310581 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27254517 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bb939eb9-78ec-4298-b4f9-2e95de4a6e00 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
124042eb-6aa5-4cd0-b649-eb02f4a978b9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d2932cf9-d6e8-4d60-bdf5-359a60ab4ba6 Environmental → Air → Indoor EF 3.1 kg 4
7694bedc-fd51-4770-9057-2fb278323de8 Environmental → Air → Long-term EF 3.1 kg 0
b0a89114-a268-4176-b28e-e06af308e46b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4aae055f-b329-47ba-86c9-6b269b4d6676 Environmental → Air → Unknown EF 3.1 kg 4
ea6e74dc-698c-4c06-8d50-e7e54733fc5b Environmental → Ground → Agricultural EF 3.1 kg 4
0f501a3b-0a4c-44c3-ae52-99a1e25ae74a Environmental → Ground → Non-agricultural EF 3.1 kg 4
95f1d277-3af5-45e6-8fe0-5e484337f0e6 Environmental → Ground → Unknown EF 3.1 kg 4
e3ae11e3-347e-4f25-9f65-d7bbafbbb591 Environmental → Water → Long-term EF 3.1 kg 0
5e9d8e1c-0be3-4265-9ae3-c47b9344fc30 Environmental → Water → Ocean EF 3.1 kg 4
b9f4b5a3-f01c-47e5-9a18-9d6db14035a3 Environmental → Water → Surface water EF 3.1 kg 4
bde9bf8d-59ad-4211-a16d-3cdf24ec7873 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-1d39f62f45611ee4",
  "prefLabel": [
    {
      "@value": "Propanoic Acid, 2-hydroxy-, (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl Ester, (2s)-",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2S-(1R,2S,5R)-Menthyl lactate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "l-Menthyl (S)-lactate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "l-Menthyl L-Lactate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(S*),2β,5α]]-",
      "@language": "en",
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}

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