Tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate
fo-6732b54ccef4bba9
Identity
- Type
- Chemical salt
- CAS
- 147900-93-4
- EC
- 604-612-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
![Structure diagram for Tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate](/flow-objects/fo-6732b54ccef4bba9/structure.svg)
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
1- Fatty acids, C18-unsatd., trimers, compds. with oleylamine
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | XELFHMCXQNFSMC-WURTWICSSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C54H96O6.3C18H37N/c1-4-7-10-13-18-27-35-46-47(36-28-19-15-22-31-40-51(57)58)49(38-29-20-16-23-32-41-52(59)60)54-45(34-25-17-14-21-30-39-50(55)56)43-42-44(33-24-11-8-5-2)53(54)48(46)37-26-12-9-6-3;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h27,35,42-49,53-54H,4-26,28-34,36-41H2,1-3H3,(H,55,56)(H,57,58)(H,59,60);3*9-10H,2-8,11-19H2,1H3/b35-27+;3*10-9- |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CCCCCC/C=C/C1C(CCCCCCCC(=O)[O-])C(CCCCCCCC(=O)[O-])C2C(CCCCCCCC(=O)[O-])C=CC(CCCCCC)C2C1CCCCCC.CCCCCCCC/C=C\CCCCCCCC[NH3+].CCCCCCCC/C=C\CCCCCCCC[NH3+].CCCCCCCC/C=C\CCCCCCCC[NH3+] |
| IUPAC name chemrof:IUPAC_name | Tris((9z)-octadec-9-en-1-aminium) 8-[1,8-bis(7-carboxylatoheptyl)-4,5-dihexyl-3-[(1e)-oct-1-en-1-yl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl]octanoate |
| Molecular formula chemrof:molecular_formula | C108H207N3O6 |
| Molecular mass chemrof:molecular_mass | 1643.859 |
| Monoisotopic mass chemrof:monoisotopic_mass | 1642.598491 |
| SMILES string chemrof:smiles_string | CCCCCCC=CC1C(CCCCCCCC(=O)[O-])C(CCCCCCCC(=O)[O-])C2C(CCCCCCCC(=O)[O-])C=CC(CCCCCC)C2C1CCCCCC.CCCCCCCCC=CCCCCCCCC[NH3+].CCCCCCCCC=CCCCCCCCC[NH3+].CCCCCCCCC=CCCCCCCCC[NH3+] |
Known URLs
1Where 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=147900-93-4 | enrich_references.consensus_cas_link |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 8496b317-8ad5-4b5f-8107-8032e32ce9a6 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 5acb674d-a5f4-4e9a-956b-4c9e4621fc27 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 95c680cf-7530-4663-9715-4526152214cc | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 2b771ce3-53bc-45d6-8dc5-2e460b99c8c4 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 0a91e044-5737-4c6a-b59f-ce88a31775f1 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 18d67299-f161-436c-8f57-7bfba9eafbd9 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 18c6e8a9-b9e9-4d3f-adac-f08e515ae781 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 14b48db1-077d-4589-bb3f-03da2b244fd1 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| e3c8ad22-9b2d-4a3c-b876-8567a5f95a5c | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 368acb8b-7f0f-4fe5-b0b0-be1edbdb8de3 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 30343b6f-4b53-40c2-8adb-11527a737fdc | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 83d44c41-e862-4dbe-9b68-4d3ea98c6b79 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| f8ac70b5-d567-41a0-bc72-4707658bd754 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
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