1,1-dimethylpropyl 2-(ethylperoxy)hexanoate
fo-5c5d410a3e086625
Identity
- Type
- Neutral molecule
- CAS
- 686-31-7
- EC
- 211-687-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
12- Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl ester
- Lupersol TA 75
- Peroxyhexanoic acid, 2-ethyl-, tert-pentyl ester
- tert-Amyl 2-ethylperhexanoate
- tert-Amyl 2-ethylperoxyhexanoate
- tert-Amyl peroxy-2-ethylhexanoate
- tert-Pentyl alcohol, 2-ethylperoxyhexanoate
- tert-Pentyl peroxy-2-ethylhexanoate
- Trigonox 121-50
- Trigonox 121-50E
- Trigonox 121C50
- Trigonox 121LS50
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | IFXDUNDBQDXPQZ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3 |
| IUPAC name chemrof:IUPAC_name | tert-Amyl 2-ethylperoxyhexanoate |
| Molecular formula chemrof:molecular_formula | C13H26O3 |
| Molecular mass chemrof:molecular_mass | 230.348 |
| Monoisotopic mass chemrof:monoisotopic_mass | 230.188195 |
| SMILES string chemrof:smiles_string | CCCCC(CC)C(=O)OOC(C)(C)CC |
Known URLs
8Where 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=686-31-7 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.010.626 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID60862368 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0JW5261S8T | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J69.552A | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/102465 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#3115 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27236875 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 082eaa5b-2e57-42f8-8180-2d7faf6925f9 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 507661a3-4aa3-4e59-8c64-14c6be4fd5f0 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| dd43bc4f-f3f9-44ec-97b2-7c3e2b57438b | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| f80b58f3-a208-415f-aae4-daa2ccb47b29 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4e0fc1cd-a653-4e70-8011-2a7f26496068 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| cb505d01-cdd1-4b4f-8c00-91bf4816ebce | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 883aa132-89bc-45d4-82aa-c602f060e337 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 2b44e0d2-570e-4c56-af7b-810d8de78cec | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 67253d8c-19ed-437b-965c-fa18763fd57d | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 87c86beb-c8d1-428d-8b5e-ce2ce0ffe700 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| d23cc825-e3fe-4086-a4ac-3384bca65bc9 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 2f5a068e-8196-416e-b45b-2442c367e7e6 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 4b1521dc-d69a-48ec-bd71-fd306c03cd1d | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-5c5d410a3e086625",
"prefLabel": [
{
"@value": "1,1-dimethylpropyl 2-(ethylperoxy)hexanoate",
"@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": "Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Lupersol TA 75",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Peroxyhexanoic acid, 2-ethyl-, tert-pentyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "tert-Amyl 2-ethylperhexanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "tert-Amyl 2-ethylperoxyhexanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "tert-Amyl peroxy-2-ethylhexanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "tert-Pentyl alcohol, 2-ethylperoxyhexanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "tert-Pentyl peroxy-2-ethylhexanoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox 121-50",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox 121-50E",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox 121C50",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox 121LS50",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:686-31-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C13H26O3"
],
"attested_by": {
"C13H26O3": [
"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:102465"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"IFXDUNDBQDXPQZ-UHFFFAOYSA-N"
],
"attested_by": {
"IFXDUNDBQDXPQZ-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:102465"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"tert-Amyl 2-ethylperoxyhexanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
]
}
],
"attested_by": {
"CCCCC(CC)C(=O)OOC(C)(C)CC": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"tert-Amyl 2-ethylperoxyhexanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
]
}
],
"attested_by": {
"InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"tert-Amyl 2-ethylperoxyhexanoate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"tert-Amyl 2-ethylperoxyhexanoate"
]
},
"attested_by": {
"tert-Amyl 2-ethylperoxyhexanoate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
230.348
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
]
}
],
"attested_by": {
"230.348": [
"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": [
230.188195
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)C(=O)OOC(C)(C)CC"
]
}
],
"attested_by": {
"230.188195": [
"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=J69.552A",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102465;CAS:686-31-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[686-31-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.010.626",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102465;CAS:686-31-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[686-31-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=686-31-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"686-31-7"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID60862368",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102465;CAS:686-31-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[686-31-7]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0JW5261S8T",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102465;CAS:686-31-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[686-31-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/102465",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102465;CAS:686-31-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[686-31-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#3115",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102465;CAS:686-31-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[686-31-7]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27236875",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102465;CAS:686-31-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[686-31-7]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "082eaa5b-2e57-42f8-8180-2d7faf6925f9",
"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": [
"686-31-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=686-31-7"
}
],
"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": [
"211-687-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=211-687-3"
],
"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