Isobutyl Nitrite
fo-fb0a2872526d7d84
Identity
- Type
- Neutral molecule
- CAS
- 542-56-3
- EC
- 208-819-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
7- 2-methylpropyl nitrite
- Blackjack
- IBN
- iso-Butyl nitrite
- Isobutylnitrit
- nitrous acid, 2-methylpropyl ester
- nitrous acid, isobutyl ester
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | APNSGVMLAYLYCT-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | Isobutyl Nitrite |
| Molecular formula chemrof:molecular_formula | C4H9NO2 |
| Molecular mass chemrof:molecular_mass | 103.121 |
| Monoisotopic mass chemrof:monoisotopic_mass | 103.063329, 103.06333 |
| SMILES string chemrof:smiles_string | CC(C)CON=O |
Known URLs
16Where 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 |
|---|---|---|
| beilstein | beilstein:1699518 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=542-56-3 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46643 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.008.018 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1651 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3020750 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1526886 | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:164413 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GW9WAB6QOM | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0253612 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.509H | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56669 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10958 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#1992 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q1151479 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Isobutyl_nitrite | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f44b2fdc-edee-43a0-9c91-d0702314abbf | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| eb4abab5-c9ef-482e-b359-fe088abc892c | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 637b5f4d-2c30-4c2f-81c1-dab730ab77c0 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 0a6f3f8e-9e3b-48ab-b761-c2d988635820 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4430ed66-d9ef-4e2f-962c-39734e745476 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 653a99ee-a6ce-4625-8b04-aa8ddd440fad | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| c02d85b6-30d1-419e-959e-f56871bd61e1 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 3aaac772-0097-4870-847d-e8b46412a522 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 1ceed574-675f-4d19-a7d3-23881ab3d92b | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 5885178e-50f7-4d99-951b-be57eeb0c957 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 9b975834-96a1-4b91-bea2-8818ea7271dc | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| a7966fc4-1a56-4408-b92d-995518200864 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| cd50ad99-3ea5-4a95-8ae8-868703a8476d | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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"https://commonchemistry.cas.org/detail?cas_rn=542-56-3"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=542-56-3"
}
],
"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": [
"208-819-7"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=208-819-7"
],
"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