2,2-dimethylpropane-1,3-diyl Bisoctadec-9-enoate
fo-8f022aee3418c1bd
Identity
- Type
- NeutralMolecule
- CAS
- 42222-50-4
- EC
- 255-713-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 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
5- 1,1′-(2,2-Dimethyl-1,3-propanediyl) di-(9Z)-9-octadecenoate
- 9-Octadecenoic acid (9Z)-, 1,1′-(2,2-dimethyl-1,3-propanediyl) ester
- 9-Octadecenoic acid (9Z)-, 2,2-dimethyl-1,3-propanediyl ester
- 9-Octadecenoic acid (Z)-, 2,2-dimethyl-1,3-propanediyl ester
- Neopentyl glycol dioleate
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | AMZKGJLFYCZDMJ-WRBBJXAJSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C41H76O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)44-37-41(3,4)38-45-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3/b21-19-,22-20- |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(C)C |
| IUPAC name chemrof:IUPAC_name | (Z)-9-octadecenoic acid [2,2-dimethyl-3-[(Z)-1-oxooctadec-9-enoxy]propyl] ester, (Z)-octadec-9-enoic acid [2,2-dimethyl-3-[(Z)-octadec-9-enoyl]oxy-propyl] ester, [2,2-dimethyl-3-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate, [2,2-dimethyl-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate |
| Molecular formula chemrof:molecular_formula | C41H76O4 |
| Molecular mass chemrof:molecular_mass | 633.055 |
| Monoisotopic mass chemrof:monoisotopic_mass | 632.574361 |
| SMILES string chemrof:smiles_string | CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC |
Known URLs
7Where 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=42222-50-4 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.050.631 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID2028014 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1I6UA18EM2 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J278.358D | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/22833335 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27252453 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 264f07ed-bca9-4d74-aea3-5140177b7f08 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 4fd0c2d7-6ca2-4717-bee3-5bc241ba1f13 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| c2ae1e86-aa6a-4072-a2d3-6b60b1e4bad4 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| f653a7ee-369a-4dab-ade4-250e7699f88a | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 82a0cb56-a28f-41c0-a448-de07a7d1e811 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 11423b75-0ff9-42d6-bfeb-3e2f315d3319 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 76a707df-a9f9-4f19-9363-5af474b25959 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 6cc9df6e-55d3-4d52-b1c5-7d743a9ba50f | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| a4bb3e8e-5553-4ccf-839c-ce123eb382a4 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 0433b185-9f91-4c92-b65f-9147afd15ede | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1847810f-aa5d-4883-a198-9768d0615c6d | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 989aa2d5-5307-4ba0-a95d-39f58f2db78f | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| dabaf523-8c21-4eba-aa50-135bcf50dcad | 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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