1,2-propan-diyl Dibenzoate
fo-9f124b073ea2276c
Identity
- Type
- Neutral molecule
- CAS
- 19224-26-1
- EC
- 242-894-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
8- 1,2-Propanediol, 1,2-dibenzoate
- 1,2-Propanediol, dibenzoate
- 1,2-Propylene glycol dibenzoate
- 1-(Benzoyloxy)propan-2-yl benzoate
- 2-benzoyloxypropyl benzoate
- K-Flex PG
- LexFeel Shine
- Propylene glycol dibenzoate
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | UMVMVEZHMZTUHD-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 1,2-propan-diyl Dibenzoate |
| Molecular formula chemrof:molecular_formula | C17H16O4 |
| Molecular mass chemrof:molecular_mass | 284.311 |
| Monoisotopic mass chemrof:monoisotopic_mass | 284.104859, 284.10486 |
| SMILES string chemrof:smiles_string | CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1 |
Known URLs
13Where 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=19224-26-1 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:174714 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.038.979 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.451633.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0027802 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184408 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/propylene-glycol-dibenzoate | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EQY32Z1AN4 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0040412 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J38.944G | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49029 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/517637 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27277317 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 353e92c1-808d-463f-944b-d28db5ad8d13 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 1d0e74b1-493a-4cb6-a23a-1973733ccf48 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 47a525c4-cf5a-4b8c-b5af-067cea7c7763 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 51e5f215-30fa-49b8-94cb-6cce17e6a8df | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 718f2676-c7f3-498c-b46b-953a922ea400 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 4326f55e-d8ed-4e4d-8a03-cd2239a78f16 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| d272cf9a-f794-4da7-91ce-0c65c99aafcf | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| e56a05b1-08bd-47c1-9210-9f860a3dd994 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| d7ebee58-6caa-4f45-b978-07a192e46d55 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| f84cf8cc-82b7-42d3-a8bc-bde211bd1982 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1daed6e3-7f68-4ae4-bb38-33bb67724360 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 504add4d-8429-4ebb-a380-d2b7e7d23a1a | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 58b9235e-939c-498b-b1c1-266067819c78 | 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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"seed_uuid": "1d0e74b1-493a-4cb6-a23a-1973733ccf48",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"19224-26-1"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=19224-26-1"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=19224-26-1"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"242-894-7"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=242-894-7"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"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