Bis(4-(1,2-bis(ethoxycarbonyl)ethylamino)-3-methylcyclohexyl)methane
fo-d930e5f0dc5380dd
Identity
- Type
- Neutral molecule
- CAS
- 136210-32-7
- EC
- 412-060-9
- 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
8- 1,1′,4,4′-Tetraethyl N,N′-[methylenebis(2-methyl-4,1-cyclohexanediyl)]bis[aspartate]
- Aspartic acid, N,N′-[methylenebis(2-methyl-4,1-cyclohexanediyl)]bis-, 1,1′,4,4′-tetraethyl ester
- Aspartic acid, N,N′-[methylenebis(2-methyl-4,1-cyclohexanediyl)]bis-, tetraethyl ester
- Desmophen NH 1523LF
- Desmophen VP-LS 2973
- Desmophen XP 7053
- DL-Aspartic acid, N,N′-[methylenebis(2-methyl-4,1-cyclohexanediyl)]bis-, tetraethyl ester
- Feispartic F 520
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | YHVVJCQIMRGPPE-OKIWMJOHSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C31H54N2O8/c1-7-38-28(34)18-26(30(36)40-9-3)32-24-13-11-22(15-20(24)5)17-23-12-14-25(21(6)16-23)33-27(31(37)41-10-4)19-29(35)39-8-2/h20-27,32-33H,7-19H2,1-6H3/t20?,21?,22?,23?,24?,25?,26-,27-/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)C(C)C2)CC1C)C(=O)OCC |
| IUPAC name chemrof:IUPAC_name | 1,1′,4,4′-Tetraethyl N,N′-[methylenebis(2-methyl-4,1-cyclohexanediyl)]bis[aspartate] |
| Molecular formula chemrof:molecular_formula | C31H54N2O8 |
| Molecular mass chemrof:molecular_mass | 582.779 |
| Monoisotopic mass chemrof:monoisotopic_mass | 582.388017 |
| SMILES string chemrof:smiles_string | CCOC(=O)CC(NC1CCC(CC2CCC(NC(CC(=O)OCC)C(=O)OCC)C(C)C2)CC1C)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=136210-32-7 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.101.143 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.111.388 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID00869856 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.982.924A | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/86237 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q81986570 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 13fa7a16-0ce6-4bd7-9b90-115bef804c4d | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 6981e40e-a89c-4c58-ac56-4834be510252 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 7d74c72f-3065-45b3-a42b-1c65a78e1a7a | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 79be6e1d-938a-4b19-adbb-18caae8e43fe | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 8d42a50e-12bf-4f90-aee4-d45eb30687b2 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 3f0e1882-67b4-457f-80ed-7fe0c5180f14 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 304549c3-32b2-4b45-b0c9-9b94f1b71b64 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 89c81f30-ce3d-46db-9bd5-7e62b0a72754 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 66bbb7b8-fd62-45e9-b09a-950da87f648c | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| ca5b244b-1afe-4734-a510-238f90a002bf | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 77e1a1aa-bf43-4a92-8d32-d1736a7b84d3 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 2f985721-0d17-448b-9a8f-698f3c930f7b | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| cc24d413-afc7-474b-90a5-ebceea71bef7 | 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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