Butyl Isothiocyanate
fo-f18b68b8228d6e4b
Identity
- Type
- Neutral molecule
- CAS
- 592-82-5
- EC
- 209-770-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
9- 1-isothiocyanatobutane
- BITC
- BuNCS
- Butane, 1-isothiocyanato-
- butyl mustard oil
- Butylsenfoel
- isothiocyanic acid n-butyl ester
- isothiocyanic acid, butyl ester
- n-butyl isothiocyanate
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | LIMQQADUEULBSO-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| IUPAC name chemrof:IUPAC_name | Butyl Isothiocyanate |
| Molecular formula chemrof:molecular_formula | C5H9NS |
| Molecular mass chemrof:molecular_mass | 115.201 |
| Monoisotopic mass chemrof:monoisotopic_mass | 115.04557 |
| SMILES string chemrof:smiles_string | CCCCN=C=S |
Known URLs
19Where 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=592-82-5 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50534 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.008.884 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7060467 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=194808 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1814588 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/butyl-isothiocyanate | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:240184 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4Y31800S6C | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0031328 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J33.546K | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44824 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11613 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/1774231 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21109004 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/25532938 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28295200 | enrich_references.chebi_xrefs |
| reaxys | reaxys:6716790 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q27122105 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| b09190cf-19b5-471d-90cb-4df79ed38053 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 2fae00c8-56a1-4527-b284-df9817ca63aa | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 528d377d-5497-4703-b458-92f06d803da9 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 5d1e7b26-bf41-4d55-b5fc-ee0e4eae1c6a | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 21677b63-bbd5-4952-bf3f-ba852f3f2844 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 07c268c6-0b3f-41e0-849d-ae86577131a4 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 2d019668-3a48-49b2-a800-ef82be5f1368 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 3f0c5fad-ab88-4920-a52f-02081be2dac2 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| fcbdcfa2-61bb-4e3b-ad5d-96518b4dcc3c | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 8c1c6d44-8dae-45ac-9e2b-49c25628eb3f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 72849ecf-c744-4be0-8a29-8392c4039c6a | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 5ea1035d-f5fc-4ef5-9adc-4d2cb7ce0a6c | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| d0b01578-a8c4-4c21-b920-5a0caf9290e2 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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}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