Octadec-9-en-1-yl Docos-13-enoate
fo-604bc39d78bb000c
Identity
- Type
- NeutralMolecule
- CAS
- 17673-56-2
- EC
- 241-654-9
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
9- 13-Docosenoic acid, (9Z)-9-octadecen-1-yl ester, (13Z)-
- 13-Docosenoic acid, (9Z)-9-octadecenyl ester, (13Z)-
- 13-Docosenoic acid, 9-octadecenyl ester, (Z,Z)-
- 9-Octadecen-1-ol, 13-docosenoate, (Z)-
- Cetiol J 600
- Cetiol J 600DEO
- Oleyl erucate
- Tegosoft OER
- Tegosoft OER-MB
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | SZAMSYKZCSDVBH-CLFAGFIQSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C40H76O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-39H2,1-2H3/b19-17-,20-18- |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCC |
| IUPAC name chemrof:IUPAC_name | 13-Docosenoic acid, (9Z)-9-octadecen-1-yl ester, (13Z)- |
| Molecular formula chemrof:molecular_formula | C40H76O2 |
| Molecular mass chemrof:molecular_mass | 589.046 |
| Monoisotopic mass chemrof:monoisotopic_mass | 588.584532 |
| SMILES string chemrof:smiles_string | CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCC |
Known URLs
8Where 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=17673-56-2 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.037.852 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID701317714 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/753W099NQ6 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J287.113K | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/6436475 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1432298 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q27266332 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 1722fd63-69a0-4845-898c-5a4375ba426c | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 0efa8cec-2271-400c-93df-3d8f196488d8 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| e4b1c75d-cb4f-4128-8bec-85562e741da6 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 0cf91042-7031-4549-aa78-42f5306890f7 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| b3bc35a8-b534-4240-8490-743e1940d7cf | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 437f0003-9e66-42fc-8f40-20a6438c41f5 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 4610443f-456c-433d-b9c5-eb137942881a | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 00bc2ec4-b1c1-4432-a959-94e377963dff | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| cf397541-0a1b-4eb8-bce6-56dc09e4d4f5 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| d2020117-0bcf-4301-9f9e-63305c6402e1 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 08831dee-d6fb-4482-92da-41b6e339d5e8 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 3ed29919-85a1-475a-a71a-f12e8f760199 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 7e765673-6930-4b4a-abdf-83f2c8fc1fc8 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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