1,1,3,3-tetramethylbutyl Hydroperoxide
fo-2da051ef913908b5
Identity
- Type
- Neutral molecule
- CAS
- 5809-08-5
- EC
- 227-369-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
9- 2,4,4-Trimethyl-2-hydroperoxypentane
- 2,4,4-Trimethyl-2-pentyl hydroperoxide
- 2-Neopentyl-2-propyl hydroperoxide
- Hydroperoxide, 1,1,3,3-tetramethylbutyl
- Perocta H
- tert-Octyl hydroperoxide
- Trigonox TMBH
- Trigonox TMBH-L
- Trigonox TMPH
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | MIRQGKQPLPBZQM-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H18O2/c1-7(2,3)6-8(4,5)10-9/h9H,6H2,1-5H3 |
| IUPAC name chemrof:IUPAC_name | 1,1,3,3-tetramethylbutyl Hydroperoxide |
| Molecular formula chemrof:molecular_formula | C8H18O2 |
| Molecular mass chemrof:molecular_mass | 146.23 |
| Monoisotopic mass chemrof:monoisotopic_mass | 146.13068 |
| SMILES string chemrof:smiles_string | CC(C)(C)CC(C)(C)OO |
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=5809-08-5 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.024.882 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3064011 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.272F | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/79877 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#3105 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q81991168 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 22988934-55da-4dc5-b437-4c54d448ed48 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| d8992d25-c36d-4f14-a27b-74b89c369880 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 006e7cc6-1ecc-44a6-96bf-a179c6a64a39 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 093a6925-ebab-4341-b5af-7be5df800add | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 848bb479-84f4-463f-9eb3-e1e9984b2977 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 0bcb827f-fd16-4392-a24b-fd5072cfcc85 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 9e5b7805-c9d6-449c-bedd-791e63a9cd32 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| a721b17d-0ea7-401b-984a-efbd04276f25 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 36e2dc0f-8ef2-4616-a06a-ec4d4dd1ae9c | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 17530109-bac2-4e9a-87c9-d34c502d9b6d | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 7e4ad4a3-b70d-42f3-997a-6db177218a60 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 77c09d78-141e-4232-832c-effc560993f0 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| be17e086-c2d0-477a-adbf-036edbe42cf7 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-2da051ef913908b5",
"prefLabel": [
{
"@value": "1,1,3,3-tetramethylbutyl Hydroperoxide",
"@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": "2,4,4-Trimethyl-2-hydroperoxypentane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4,4-Trimethyl-2-pentyl hydroperoxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Neopentyl-2-propyl hydroperoxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hydroperoxide, 1,1,3,3-tetramethylbutyl",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Perocta H",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "tert-Octyl hydroperoxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox TMBH",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox TMBH-L",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trigonox TMPH",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5809-08-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C8H18O2"
],
"attested_by": {
"C8H18O2": [
"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:79877"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CC(C)(C)OO"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"MIRQGKQPLPBZQM-UHFFFAOYSA-N"
],
"attested_by": {
"MIRQGKQPLPBZQM-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:79877"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CC(C)(C)OO"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C)(C)CC(C)(C)OO"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,1,3,3-tetramethylbutyl Hydroperoxide"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CC(C)(C)OO"
]
}
],
"attested_by": {
"CC(C)(C)CC(C)(C)OO": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C8H18O2/c1-7(2,3)6-8(4,5)10-9/h9H,6H2,1-5H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,1,3,3-tetramethylbutyl Hydroperoxide"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CC(C)(C)OO"
]
}
],
"attested_by": {
"InChI=1S/C8H18O2/c1-7(2,3)6-8(4,5)10-9/h9H,6H2,1-5H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1,1,3,3-tetramethylbutyl Hydroperoxide"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,1,3,3-tetramethylbutyl Hydroperoxide"
]
},
"attested_by": {
"1,1,3,3-tetramethylbutyl Hydroperoxide": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
146.23
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CC(C)(C)OO"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CC(C)(C)OO"
]
}
],
"attested_by": {
"146.23": [
"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": [
146.13068
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CC(C)(C)OO"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)CC(C)(C)OO"
]
}
],
"attested_by": {
"146.13068": [
"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=J1.272F",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79877;CAS:5809-08-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5809-08-5]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.024.882",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79877;CAS:5809-08-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5809-08-5]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5809-08-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"5809-08-5"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID3064011",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79877;CAS:5809-08-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5809-08-5]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/79877",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79877;CAS:5809-08-5"
],
"prov:wasDerivedFrom": "pubchem.by_cas[5809-08-5]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#3105",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79877;CAS:5809-08-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5809-08-5]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q81991168",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:79877;CAS:5809-08-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5809-08-5]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "006e7cc6-1ecc-44a6-96bf-a179c6a64a39",
"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": [
"5809-08-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5809-08-5"
}
],
"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": [
"227-369-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=227-369-2"
],
"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