[(5-(4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadienyl](triphenyl)phosphonium Bromide
fo-d25fe3668db13993
Identity
- Type
- Chemical salt
- CAS
- 84592-32-5
- EC
- 617-589-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
2- Phosphonium, [5-(4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadien-1-yl]triphenyl-, bromide (1:1)
- Phosphonium, [5-(4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadienyl]triphenyl-, bromide
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | YLJIAWIWLCACLS-UHFFFAOYSA-M |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C33H36O2P.BrH/c1-25(20-21-30-26(2)32(35)31(34)24-33(30,3)4)22-23-36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29;/h5-22,31,34H,23-24H2,1-4H3;1H/q+1;/p-1 |
| IUPAC name chemrof:IUPAC_name | Phosphonium, [5-(4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadien-1-yl]triphenyl-, bromide (1:1) |
| Molecular formula chemrof:molecular_formula | C33H36BrO2P |
| Molecular mass chemrof:molecular_mass | 575.527 |
| Monoisotopic mass chemrof:monoisotopic_mass | 574.163629 |
| SMILES string chemrof:smiles_string | CC(C=CC1=C(C)C(=O)C(O)CC1(C)C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] |
Known URLs
3Where 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=84592-32-5 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID301335156 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/85219789 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| b6214dd1-7229-4317-9282-e55c10b40eb0 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| b5bbcdf6-84b7-4f87-9fd4-3eed92407232 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| b447cee7-608f-45a0-a974-8a8b254a3c00 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| db28686b-759b-4419-b0a4-62201fac92da | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fcf6c8d4-5e63-4310-ada3-0268fd8a6c76 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 1f6ac5f4-c6a3-432e-99dd-a35de744c028 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 97b2a1c1-532c-436b-a90e-d5051ebda931 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 086d9992-3ae0-4129-9ab1-6c118d4ccc78 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| db9bb068-be04-4f8f-a3a8-98edb109af9d | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| db752c9f-6971-4b27-9685-cb3191f104f9 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| c38c252d-e97c-41de-ac48-30c099ad7747 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| b7dff54b-d6d5-412a-9f96-6ff71ba596d5 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| f05c037f-91f8-402f-94ea-a2fc1e975b1c | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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