1,3-dihydroxy-2-propanyl 16-methylheptadecanoate
fo-138da35d8d90b374
Identity
- Type
- Neutral molecule
- CAS
- 66085-00-5
- EC
- 266-124-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
11- Emalex GWIS 100EX
- Glycerin monoisostearate
- Glyceroisostearate
- Glycerol monoisostearate
- Glyceryl monoisostearate
- Isooctadecanoic acid, monoester with 1,2,3-propanetriol
- Isostearic acid monoglyceride
- MGIS
- Nikkol MGIS
- Nikkol MGIS-V
- Prisorine GMIS 2040
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | ASKIVFGGGGIGKH-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C21H42O4/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(24)25-18-20(23)17-22/h19-20,22-23H,3-18H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 16-methylheptadecanoic acid 2,3-dihydroxypropyl ester, 16-methylheptadecanoic acid glyceryl ester, 2,3-bis(oxidanyl)propyl 16-methylheptadecanoate, 2,3-dihydroxypropyl 16-methylheptadecanoate |
| Molecular formula chemrof:molecular_formula | C21H42O4 |
| Molecular mass chemrof:molecular_mass | 358.563 |
| Monoisotopic mass chemrof:monoisotopic_mass | 358.30831 |
| SMILES string chemrof:smiles_string | CC(C)CCCCCCCCCCCCCCC(=O)OCC(CO)O |
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=50486-18-5 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=66085-00-5 | enrich_references.consensus_cas_link |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=67938-24-3 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.051.440 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.060.094 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.061.638 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID70867203 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HYE7O27HAO | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J261.528B | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=105798 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/3016527 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1311695 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27280163 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 2c588115-b0ed-4489-96b0-0f57a2c3be50 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 6ea2544d-781e-4c15-8a01-d0193c53f764 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 15df8a9f-9817-49db-a18b-f44a53818802 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| cc727a09-2d20-4396-b94b-577ed04c2da8 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 34f8fb25-09f0-4689-a836-e4e6762e1783 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| c31f639e-6762-4f35-ae0b-5fb0bf0d0df8 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 80e6f0a8-f8f2-493c-a0de-1c7219060ca6 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 9f593c12-91e6-4752-930a-a3601ecd4809 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 81150124-cacd-48f4-9a58-5e5a1c6b2d7c | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 844b4c0f-d019-4132-80a4-100ccce60cdd | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| be8d1456-9e75-4075-bf23-e22d0268fb7b | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 90e66845-ddd3-4675-9367-e3313dd00659 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| cd020db5-ae36-4b22-8236-b46537378bd2 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
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"resolver": "hybrid_name_cas_v1",
"seed_uuid": "15df8a9f-9817-49db-a18b-f44a53818802",
"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": [
"66085-00-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=66085-00-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=66085-00-5"
}
],
"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": [
"266-124-4"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=266-124-4"
],
"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