Dimethyl Adipate
fo-05919fc674bc1fda
Identity
- Type
- Neutral molecule
- CAS
- 627-93-0
- EC
- 211-020-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
7- Adipic acid, dimethyl ester
- Adipinic acid dimethyl ester
- Dimethyl 1,6-hexanedioate
- Dimethyl hexanedioate
- Hexanedioic acid, 1,6-dimethyl ester
- Hexanedioic acid, dimethyl ester
- Methyl adipate
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | UDSFAEKRVUSQDD-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | Dimethyl Adipate |
| Molecular formula chemrof:molecular_formula | C8H14O4 |
| Molecular mass chemrof:molecular_mass | 174.196 |
| Monoisotopic mass chemrof:monoisotopic_mass | 174.089209, 174.08921 |
| SMILES string chemrof:smiles_string | COC(=O)CCCCC(=O)OC |
Known URLs
16Where 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=627-93-0 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34715 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.010.019 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8025096 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=11213 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1566491 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/dimethyl-adipate | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BY71RX0R62 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0041606 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J518E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C14570 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C14570 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49443 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/12329 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q21994864 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Dimethyl_adipate | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 172a64c0-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9c70-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 461ea695-a5be-4300-8da9-cc18175317d8 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9c6f-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9c71-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9c6e-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 172a64be-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 172a64c1-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 172a64c3-6556-11dd-ad8b-0800200c9a66 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 172a64c5-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 172a64c2-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 172a64bf-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 172a64c4-6556-11dd-ad8b-0800200c9a66 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"627-93-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=627-93-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=627-93-0"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"211-020-6"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=211-020-6"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}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