N,n,n-trimethyl-3-(octadecyloxy)propan-1-ammonium Chloride
fo-7a3fd237e776253d
Identity
- Type
- Chemical salt
- CAS
- 23328-71-4
- EC
- 700-414-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
6- 1-Propanaminium, N,N,N-trimethyl-3-(octadecyloxy)-, chloride
- 1-Propanaminium, N,N,N-trimethyl-3-(octadecyloxy)-, chloride (1:1)
- 3-Octadecyloxypropyltrimethylammonium chloride
- Ammonium, trimethyl[3-(octadecyloxy)propyl]-, chloride
- Quartamin E 80K
- Stearoxypropyltrimonium chloride
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | QMGAJHYFGBHHRR-UHFFFAOYSA-M |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C24H52NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25(2,3)4;/h5-24H2,1-4H3;1H/q+1;/p-1 |
| IUPAC name chemrof:IUPAC_name | 1-Propanaminium, N,N,N-trimethyl-3-(octadecyloxy)-, chloride |
| Molecular formula chemrof:molecular_formula | C24H52ClNO |
| Molecular mass chemrof:molecular_mass | 406.139 |
| Monoisotopic mass chemrof:monoisotopic_mass | 405.373743 |
| SMILES string chemrof:smiles_string | CCCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C.[Cl-] |
Known URLs
6Where 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=23328-71-4 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.108.560 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID10177878 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LC1M3R2X4H | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/18519353 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27282908 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 0cc6daad-12d5-42d5-b78e-5500bc1af327 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 814dab08-7fb4-47a2-9d2a-e9d61086f901 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 44bbc4a2-463a-43ef-a011-695ac224f3e9 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 87eb304d-166a-4cc4-848a-2140c201b80b | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| cc60249c-7d37-41c3-8c98-4abb9366abb4 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 914f4515-badd-492e-a710-901631c0d7de | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| b0c890c5-d033-4bdb-b819-ff38708ab98e | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 385607e8-c3bb-4428-a284-c723a6ef4570 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 3ce6ff96-72a4-4473-8451-f93b27f0d4fd | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| dedac108-4ecf-4b72-8373-49d05039faa0 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4fd4080f-262c-4d4f-970a-f5877cca48c4 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 5466fa88-2f2c-449b-8760-6627834019e1 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| b326db9c-9005-41fe-a174-839cfc3b4cb3 | 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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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works