Menthyl Acetate
fo-54bf429a9c4c19b9
Identity
- Type
- NeutralMolecule
- CAS
- 89-48-5
- EC
- 201-911-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
This substance carries 5 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
8- (±)-Menthol acetate
- (±)-Menthyl acetate
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1R,2S,5R)-rel-
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1R,2S,5R)-rel-
- Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1α,2β,5α)-
- dl-Menthyl acetate
- Menthol, acetate, cis-1,3,trans-1,4-
- Symfresh RF
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | PKDYWNPZBLJOCV-BSAJZILHSA-N, XHXUANMFYXWVNG-ADEWGFFLSA-N, XHXUANMFYXWVNG-WCQGTBRESA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/2C12H22O2/c2*1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h2*8-9,11-12H,5-7H2,1-4H3/t2*9-,11+,12-/m10/s1, InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3, InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1, InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C, C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C.C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C, C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C |
| IUPAC name chemrof:IUPAC_name | (2-isopropyl-5-methyl-cyclohexyl) acetate, (5-methyl-2-propan-2-yl-cyclohexyl) ethanoate, (5-methyl-2-propan-2-ylcyclohexyl) acetate, [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] acetate, [(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate, [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate, [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] acetate, [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] acetate;[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] acetate, [(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate, [(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate;[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] ethanoate, [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate, [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate, acetic acid (2-isopropyl-5-methyl-cyclohexyl) ester, acetic acid (5-methyl-2-propan-2-ylcyclohexyl) ester, acetic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester, acetic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester, acetic acid [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] ester, acetic acid [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] ester;acetic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester, acetic acid [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] ester, acetic acid [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] ester;acetic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester |
| Molecular formula chemrof:molecular_formula | C12H22O2, C24H44O4 |
| SMILES string chemrof:smiles_string | CC(=O)OC1CC(C)CCC1C(C)C, CC(=O)OC1CC(C)CCC1C(C)C.CC(=O)OC1CC(C)CCC1C(C)C |
Known URLs
41Where 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=5157-89-1 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=89-48-5 | enrich_references.consensus_cas_link |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:104 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:191550 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.001.738 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.017.062 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.018.252 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.036.765 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.044.903 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID20859153 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID701026539 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7051472 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9041817 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=122112 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3722 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=52970 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7350 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2236867 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL254585 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/menthyl-acetate-isomer-unspecified | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LF3LEI45OH | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/W8C5F4H1OA | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0041264 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0303918 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J156.147B | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J209.374J | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J71.002D | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/C09870 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=129697 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49297 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/220674 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/27867 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/62335 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/76970182 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=532217 | enrich_references.pubchem_identifier_url |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/2282306 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q104251828 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q6817577 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q72488409 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q72488412 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Menthyl_acetate | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 8fd97347-60d7-4ece-8207-ee52a22e48d8 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 0221a861-5f2a-490c-a633-fec93bba3bc7 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 8fae1d42-86f8-4901-bdfb-c13f7c55d030 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 469c025e-f093-4301-852e-3bfec86864c1 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 6a06af58-d9c5-4268-9286-523becc78105 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 5ef745ed-fe1f-4121-9323-0bfaeb510be4 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 4895679b-3282-408d-9929-8b55f71c20ec | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| f4873c10-7032-4d58-b28d-41c630270c30 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 00ec9200-2080-4e9d-b5f3-5ea960a2b883 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 2488c69c-e825-49fe-9faa-f301df74dd70 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| e640661c-730f-43b8-9d59-af2755793740 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| ae268492-5863-4f3c-98ae-caa280590aed | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 98604c70-ff6e-439b-b012-5134090823c3 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
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{
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"properties": {
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