Reaction Mass Of Α,α-4-trimethyl-(1s)-3-cyclohexene-1-methanol And Α,α-4-trimethyl-(1r)-3-cyclohexene-1-methanol And 1-methyl-4-(1-methylethylidene)-cyclohexanol /n
fo-25b3ad831f44debe
Identity
- Type
- Neutral molecule
- CAS
- 8000-41-7
- EC
- 232-268-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
5- Alpha Jax
- RCI-YS 0130
- Terpineol
- Terpineol C
- Terpineol LW
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | NGVQETRGDCKEAH-UHFFFAOYSA-N, WUOACPNHFRMFPN-UHFFFAOYSA-N, YHBMRMXDATWKHX-NRYJBHHQSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/3C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11;2*1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;11H,4-7H2,1-3H3;9,11H,1,4-7H2,2-3H3, InChI=1S/4C10H18O/c2*1-8-4-6-9(7-5-8)10(2,3)11;2*1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;9,11H,1,4-7H2,2-3H3;11H,4-7H2,1-3H3;9,11H,1,4-7H2,2-3H3/t9-;;;/m1.../s1, InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC1=CC[C@H](CC1)C(C)(C)O.CC(=C1CCC(CC1)(C)O)C.CC(=C)C1CCC(CC1)(C)O.CC(C)(C1CCC(=C)CC1)O |
| IUPAC name chemrof:IUPAC_name | 2-(4-methyl-1-cyclohex-3-enyl)-2-propanol, 2-(4-methyl-1-cyclohex-3-enyl)-2-propanol;1-methyl-4-(1-methylethenyl)-1-cyclohexanol;1-methyl-4-propan-2-ylidene-1-cyclohexanol, 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol, 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylidene-cyclohexan-1-ol;1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol, 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylidenecyclohexan-1-ol;1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol, 2-[(1S)-4-methyl-1-cyclohex-3-enyl]-2-propanol;2-(4-methylenecyclohexyl)-2-propanol;1-methyl-4-(1-methylethenyl)-1-cyclohexanol;1-methyl-4-propan-2-ylidene-1-cyclohexanol, 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2-(4-methylidenecyclohexyl)propan-2-ol;1-methyl-4-propan-2-ylidene-cyclohexan-1-ol;1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol, 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2-(4-methylidenecyclohexyl)propan-2-ol;1-methyl-4-propan-2-ylidenecyclohexan-1-ol;1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol, 4-isopropenyl-1-methyl-cyclohexanol;4-isopropylidene-1-methyl-cyclohexanol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol, 4-isopropenyl-1-methyl-cyclohexanol;4-isopropylidene-1-methyl-cyclohexanol;2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2-(4-methylenecyclohexyl)propan-2-ol |
| Molecular formula chemrof:molecular_formula | C10H18O, C30H54O3, C40H72O4 |
| SMILES string chemrof:smiles_string | CC1=CCC(CC1)C(C)(C)O, CC1=CCC(CC1)C(C)(C)O.CC(=C1CCC(CC1)(C)O)C.CC(=C)C1CCC(CC1)(C)O, C=C(C)C1CCC(C)(O)CC1.C=C1CCC(C(C)(C)O)CC1.CC(C)=C1CCC(C)(O)CC1.CC1=CCC(C(C)(C)O)CC1 |
Known URLs
29Where 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=8000-41-7 | enrich_references.consensus_cas_link |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22469 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.002.437 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.029.335 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.065.714 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.207.229 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.255.201 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID5026625 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB15956 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=21449 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=403665 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL449810 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/alpha-terpineol | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/21334LVV8W | enrich_references.pubchem_identifier_url |
| hts.usitc.gov | https://hts.usitc.gov/search?query=2906.19.30.00 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.984E | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J76.425F | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/C16772 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=134780 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=140538 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77448 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80944 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/137699439 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/154582021 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/17100 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1368180 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q27109437 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q72509604 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Terpineol | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| ce3b28e7-0757-421a-b4d9-9a75215ac7f7 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 2b87415d-895d-42ae-85ac-811442b4a86d | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 0cf535f8-30e7-42e1-ad1f-d816e850c6bc | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 68b59745-03a0-4018-a8f8-e22de89f85c7 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 3c54170c-52f2-46f9-ae47-ada069f700e3 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 1b2fa30b-3548-4f47-a7ad-d94e71ff7311 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| db5263e5-a70f-4ed0-bc5b-7ab1e67716ed | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 907328df-a441-47bd-ad40-961f1dd9d761 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| d4915a6f-f6a6-4365-a245-087d693e3b70 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| f6060c7a-5703-4425-9dc5-85d7590665c2 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 0f79b794-a682-44a8-952a-7d0be8a89ad2 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 5d59cb55-8232-40e2-94d2-cece48b8f537 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| da434f36-d14d-41ce-8ab0-d07d8be37a4f | 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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"2-(4-methyl-1-cyclohex-3-enyl)-2-propanol;1-methyl-4-(1-methylethenyl)-1-cyclohexanol;1-methyl-4-propan-2-ylidene-1-cyclohexanol",
"2-(4-methylcyclohex-3-en-1-yl)propan-2-ol",
"2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylidene-cyclohexan-1-ol;1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol",
"2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylidenecyclohexan-1-ol;1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol",
"2-[(1S)-4-methyl-1-cyclohex-3-enyl]-2-propanol;2-(4-methylenecyclohexyl)-2-propanol;1-methyl-4-(1-methylethenyl)-1-cyclohexanol;1-methyl-4-propan-2-ylidene-1-cyclohexanol",
"2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2-(4-methylidenecyclohexyl)propan-2-ol;1-methyl-4-propan-2-ylidene-cyclohexan-1-ol;1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol",
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