7,7,9,9,11,11,13,13,15,15-decamethyl-3,8,10,12,14-pentaoxa-7,9,11,13,15-pentasilanonadecan-1-yl 2-methylprop-2-enoate
fo-73ecd374614e24f6
Identity
- Type
- Neutral molecule
- CAS
- 1052075-57-6
- EC
- 801-072-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
3- 2-[3-(9-Butyl-1,1,3,3,5,5,7,7,9,9-decamethyl-1-pentasiloxanyl)propoxy]ethyl 2-methyl-2-propenoate
- 2-Propenoic acid, 2-methyl-, 2-[3-(9-butyl-1,1,3,3,5,5,7,7,9,9-decamethyl-1-pentasiloxanyl)propoxy]ethyl ester
- X 22-1622
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | NEWDMEQZRLPOKM-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C23H54O7Si5/c1-14-15-20-31(4,5)27-33(8,9)29-35(12,13)30-34(10,11)28-32(6,7)21-16-17-25-18-19-26-23(24)22(2)3/h2,14-21H2,1,3-13H3 |
| IUPAC name chemrof:IUPAC_name | 7,7,9,9,11,11,13,13,15,15-decamethyl-3,8,10,12,14-pentaoxa-7,9,11,13,15-pentasilanonadecan-1-yl 2-methylprop-2-enoate |
| Molecular formula chemrof:molecular_formula | C23H54O7Si5 |
| Molecular mass chemrof:molecular_mass | 583.108 |
| Monoisotopic mass chemrof:monoisotopic_mass | 582.271587 |
| SMILES string chemrof:smiles_string | C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC |
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=1052075-57-6 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.227.650 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID40893655 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/995FZ7U248 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.040.563C | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/86278707 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q81987730 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 7cc53697-6ad5-43d9-aa67-f84f6e765cf5 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 901e87a0-eda7-4cd1-8b3d-d2f2b9955c36 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 80d2ec83-6e97-4b25-abb5-218c5476e34e | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| d80855db-a180-486a-ad57-04cd285478ea | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| ef7b74b3-f98c-45ed-a65b-2c87e947c2d5 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| cfb9d7c1-7958-4aab-882f-a2fbd6e3837a | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 23605f70-0155-40cb-af6f-d39e7ce62b09 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 5f8bfbfc-c642-46f4-a515-8ff5d8dbada4 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 21401c97-1edb-4cb9-93aa-7bd3f8ac11d5 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| b5e246f9-a046-4722-88b2-48e6e0b9c12f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| b2facd42-c120-400f-ae00-ef77dde3bbc6 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| a35cd1f5-ee9f-43cb-b5d3-c3f3e3ccdc3a | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 439efd4f-a8fa-4575-9235-fedd29c16fae | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-73ecd374614e24f6",
"prefLabel": [
{
"@value": "7,7,9,9,11,11,13,13,15,15-decamethyl-3,8,10,12,14-pentaoxa-7,9,11,13,15-pentasilanonadecan-1-yl 2-methylprop-2-enoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "2-[3-(9-Butyl-1,1,3,3,5,5,7,7,9,9-decamethyl-1-pentasiloxanyl)propoxy]ethyl 2-methyl-2-propenoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1052075-57-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1052075-57-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Propenoic acid, 2-methyl-, 2-[3-(9-butyl-1,1,3,3,5,5,7,7,9,9-decamethyl-1-pentasiloxanyl)propoxy]ethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1052075-57-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1052075-57-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "X 22-1622",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1052075-57-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1052075-57-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C23H54O7Si5"
],
"attested_by": {
"C23H54O7Si5": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"NEWDMEQZRLPOKM-UHFFFAOYSA-N"
],
"attested_by": {
"NEWDMEQZRLPOKM-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"7,7,9,9,11,11,13,13,15,15-decamethyl-3,8,10,12,14-pentaoxa-7,9,11,13,15-pentasilanonadecan-1-yl 2-methylprop-2-enoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC"
]
}
],
"attested_by": {
"C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C23H54O7Si5/c1-14-15-20-31(4,5)27-33(8,9)29-35(12,13)30-34(10,11)28-32(6,7)21-16-17-25-18-19-26-23(24)22(2)3/h2,14-21H2,1,3-13H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"7,7,9,9,11,11,13,13,15,15-decamethyl-3,8,10,12,14-pentaoxa-7,9,11,13,15-pentasilanonadecan-1-yl 2-methylprop-2-enoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC"
]
}
],
"attested_by": {
"InChI=1S/C23H54O7Si5/c1-14-15-20-31(4,5)27-33(8,9)29-35(12,13)30-34(10,11)28-32(6,7)21-16-17-25-18-19-26-23(24)22(2)3/h2,14-21H2,1,3-13H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"7,7,9,9,11,11,13,13,15,15-decamethyl-3,8,10,12,14-pentaoxa-7,9,11,13,15-pentasilanonadecan-1-yl 2-methylprop-2-enoate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"7,7,9,9,11,11,13,13,15,15-decamethyl-3,8,10,12,14-pentaoxa-7,9,11,13,15-pentasilanonadecan-1-yl 2-methylprop-2-enoate"
]
},
"attested_by": {
"7,7,9,9,11,11,13,13,15,15-decamethyl-3,8,10,12,14-pentaoxa-7,9,11,13,15-pentasilanonadecan-1-yl 2-methylprop-2-enoate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
583.108
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)C(=C)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC"
]
}
],
"attested_by": {
"583.108": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
582.271587
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)C(=C)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=C(C)C(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC"
]
}
],
"attested_by": {
"582.271587": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.040.563C",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707;CAS:1052075-57-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1052075-57-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.227.650",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707;CAS:1052075-57-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1052075-57-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1052075-57-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707;CAS:1052075-57-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1052075-57-6]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID40893655",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707;CAS:1052075-57-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1052075-57-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/995FZ7U248",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707;CAS:1052075-57-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1052075-57-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/86278707",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707;CAS:1052075-57-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1052075-57-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q81987730",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:86278707;CAS:1052075-57-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1052075-57-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "21401c97-1edb-4cb9-93aa-7bd3f8ac11d5",
"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": [
"1052075-57-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=1052075-57-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1052075-57-6"
}
],
"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": [
"801-072-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=801-072-3"
],
"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