Propanoic Acid, 2-hydroxy-, (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl Ester, (2s)-
fo-1d39f62f45611ee4
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
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
4- 2S-(1R,2S,5R)-Menthyl lactate
- l-Menthyl (S)-lactate
- l-Menthyl L-Lactate
- Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-[1α(S*),2β,5α]]-
Properties
| Property | Value |
|---|---|
| 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
10Where 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)
Full record
Flow object JSON
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