(1r,2s,5r)-2-isopropenyl-5-methylcylohexanol
fo-ece6a214fe5b98dc
Identity
- Type
- NeutralMolecule
- CAS
- 89-79-2
- EC
- 201-940-6
- 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
18- (-)-Isopulegol
- (-)-L-Isopulegol
- (1R,2S,5R)-(-)-Isopulegol
- (1R,2S,5R)-2-Isopropenyl-5-methylcyclohexanol
- (1R,2S,5R)-5-Methyl-2-(1-methylethenyl)cyclohexanol
- (1R,2S,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
- (1R,3R,4S)-p-Menth-8-en-3-ol
- CA-P (Isopulegol)
- Coolact
- Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-
- Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, [1R-(1α,2β,5α)]-
- iso-Pulegol
- Isopugenol I
- Isopulegol
- Isopulegol I
- l-Isopulegol
- p-Menth-8-en-3-ol, (1R,3R,4S)-(-)-
- trans-Isoperitenol
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | ZYTMANIQRDEHIO-KXUCPTDWSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1O |
| IUPAC name chemrof:IUPAC_name | (1R,3R,4S)-p-Menth-8-en-3-ol |
| Molecular formula chemrof:molecular_formula | C10H18O |
| Molecular mass chemrof:molecular_mass | 154.253 |
| Monoisotopic mass chemrof:monoisotopic_mass | 154.135765, 154.13577 |
| SMILES string chemrof:smiles_string | C=C(C)C1CCC(C)CC1O |
Known URLs
19Where 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=50373-36-9 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=89-79-2 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70479 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.001.764 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.051.399 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID5047116 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID90110001 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1263 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL237994 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/isopulegol | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3TH92O3BXN | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/NVG8YK55NL | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0036078 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.215H | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=47179 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/D4F2UF9X552J | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/170833 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20964319 | enrich_references.chebi_xrefs |
| wikidata.org | https://www.wikidata.org/wiki/Q2103922 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 5c787140-cdfd-48bc-9bc9-3a8412f9707a | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 7b5b3d58-bded-4f03-9f53-2d4e4ae59eb0 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| e8a1e03d-7e23-4ffc-bc40-4d1ba4345501 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 1c008590-c359-43c1-9d38-d0f3a5313da9 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| c892b231-c5b9-49cb-a09b-eed13e37c364 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| bfc06a5f-ba4c-4875-bf84-f416ad1f58a0 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 05f948e6-ad4a-4379-bdbb-ce253fec186b | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 8f6d089b-a581-4513-946e-ba4867814188 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 840b431c-ab2c-4d30-8f9f-91b546438f82 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| a6f50faf-fc92-4354-abb0-762521518706 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| be313587-43bc-41be-bf8a-3e78d41df21b | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 006e73a9-133e-4a95-84e9-2f8eb68fc8cb | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 662980ca-afbd-4b42-92b7-c0c53329c719 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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