Tetraethyl N,n'-(methylenedicyclohexane-4,1-diyl)bis-dl-aspartate
fo-31e154fd8d0fd76b
Identity
- Type
- Neutral molecule
- CAS
- 136210-30-5
- EC
- 429-270-1
- 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
8- 1,1′,4,4′-Tetraethyl N,N′-(methylenedi-4,1-cyclohexanediyl)bis[aspartate]
- Aspartic acid, N,N′-(methylenedi-4,1-cyclohexanediyl)bis-, 1,1′,4,4′-tetraethyl ester
- Aspartic acid, N,N′-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl ester
- Desmophen LS 2973
- Desmophen NH 1423LF
- Desmophen XP 7068
- DL-Aspartic acid, N,N′-(methylenedi-4,1-cyclohexanediyl)bis-, tetraethyl ester
- Feispartic F 420
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | VLJCQQPKCXJKKM-BNNJRXDXSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C29H50N2O8/c1-5-36-26(32)18-24(28(34)38-7-3)30-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31-25(29(35)39-8-4)19-27(33)37-6-2/h20-25,30-31H,5-19H2,1-4H3/t20?,21?,22?,23?,24-,25-/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CCOC(=O)C[C@H](NC1CCC(CC2CCC(N[C@@H](CC(=O)OCC)C(=O)OCC)CC2)CC1)C(=O)OCC |
| IUPAC name chemrof:IUPAC_name | 1,1′,4,4′-Tetraethyl N,N′-(methylenedi-4,1-cyclohexanediyl)bis[aspartate] |
| Molecular formula chemrof:molecular_formula | C29H50N2O8 |
| Molecular mass chemrof:molecular_mass | 554.725 |
| Monoisotopic mass chemrof:monoisotopic_mass | 554.356717 |
| SMILES string chemrof:smiles_string | CCOC(=O)CC(NC1CCC(CC2CCC(NC(CC(=O)OCC)C(=O)OCC)CC2)CC1)C(=O)OCC |
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=136210-30-5 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.102.762 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.109.756 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID40869855 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.982.925J | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11272882 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q81978210 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| dfac9a11-ebd9-4bca-a33f-d532bffb1499 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| d5a582af-0d27-4f1b-a31c-d87bef6e9d5b | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| fe32096f-98b9-4481-a872-61f16e8e3586 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 08dd8e96-95bf-4802-a30f-0cd96181055d | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| a574cca0-12a8-4cec-9f69-f9a8f16afca2 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| a482edfe-8770-430f-b1e5-800c093d0b07 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| ef2eae07-7f96-466b-9d75-f2ed981f46b5 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| eaa11e69-3b66-46c0-80fa-d3b3b51ca5a8 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 6bf41678-de5a-4bf4-bcc8-e1a09d68c1a8 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 1a4e145c-078b-4e13-926a-ff1c7287fed5 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| f976169b-2a19-48c4-8d0a-0e1f2b17227b | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| b7de4699-8157-49d7-adca-1793cb1524a7 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 8a5552f0-b28a-4d29-98de-19709bed617a | 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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},
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],
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],
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"@type": [
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]
}