Cis-3,5,5-trimethylcyclohexanol
fo-83f4368e5a600ac6
Identity
- Type
- Neutral molecule
- CAS
- 933-48-2
- EC
- 213-268-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
This substance carries 3 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
5- cis-3,3,5-Trimethylcyclohexanol
- Cyclohexanol, 3,3,5-trimethyl-, (1R,5R)-rel-
- Cyclohexanol, 3,3,5-trimethyl-, cis-
- rel-(1R,5R)-3,3,5-Trimethylcyclohexanol
- Trixanol
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | BRRVXFOKWJKTGG-JGVFFNPUSA-N, BRRVXFOKWJKTGG-SFYZADRCSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3, InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3/t7-,8+/m0/s1, InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3/t7-,8+/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C[C@@H]1C[C@@H](CC(C1)(C)C)O, C[C@H]1C[C@H](CC(C1)(C)C)O |
| IUPAC name chemrof:IUPAC_name | cis-(1R,5R)-3,3,5-trimethyl-1-cyclohexanol, cis-(1R,5R)-3,3,5-trimethylcyclohexan-1-ol, cis-(1R,5R)-3,3,5-trimethylcyclohexanol, cis-(1S,5S)-3,3,5-trimethyl-1-cyclohexanol, cis-(1S,5S)-3,3,5-trimethylcyclohexan-1-ol, cis-(1S,5S)-3,3,5-trimethylcyclohexanol |
| Molecular formula chemrof:molecular_formula | C9H18O |
| Molecular mass chemrof:molecular_mass | 142.242 |
| Monoisotopic mass chemrof:monoisotopic_mass | 142.135765 |
| SMILES string chemrof:smiles_string | CC1CC(O)CC(C)(C)C1 |
Known URLs
12Where 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=933-48-2 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.012.062 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1047570 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182764 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3T046ESA4Q | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CY14WK72W0 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FDR490W8PP | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J231.820B | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J231.821K | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/101921 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/1550823 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27275888 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 9bb38a43-1715-4e7b-af0a-6a28addac476 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 98b5109d-27de-4f1a-849d-06360808f46f | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| d2a1b923-e384-4ebb-8d7c-5d7bbd8030cc | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 60a733b6-c050-4b1c-a47c-dfbdfcc9e2e1 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| d0308923-8b36-4e5c-817b-2b783453eaee | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 9e4e4c6e-d15b-43ef-b450-2e92febd069f | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 24b0c98e-e8ef-42e9-a4df-e2caf1ddd4b6 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| f7bef42c-7ae2-4707-8da3-490d6c986d46 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 904728d6-037d-481b-b989-5884721ad54d | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| d4767630-7fc6-4101-a2e9-9d34c76880e7 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| f736bb02-9f9a-47b8-b094-9f0c34f1add6 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 0cd4be4a-cf3b-4b4d-b755-91706fa96ba7 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| ef72be73-6a04-4f88-a354-4d0a2f0a4386 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
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