1,3-Diisopropylbenzene
fo-ea2b4537776cf6ef
Identity
- Type
- Neutral molecule
- CAS
- 99-62-7
- EC
- 202-773-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
8- 1,3-Bis(1-methylethyl)benzene
- 1,3-Bis(propan-2-yl)benzene
- 1,3-di(propan-2-yl)benzene
- 3,5-Diisopropylbenzene
- Benzene, 1,3-bis(1-methylethyl)-
- Benzene, m-diisopropyl-
- m-Di-iso-propylbenzene
- m-Diisopropylbenzene
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | UNEATYXSUBPPKP-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3 |
| IUPAC name chemrof:IUPAC_name | 1,3-Diisopropylbenzene |
| Molecular formula chemrof:molecular_formula | C12H18 |
| Molecular mass chemrof:molecular_mass | 162.276 |
| Monoisotopic mass chemrof:monoisotopic_mass | 162.14085, 162.140851 |
| SMILES string chemrof:smiles_string | CC(C)c1cccc(C(C)C)c1 |
Known URLs
14Where 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=99-62-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:189570 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.002.521 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.7170.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8026640 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL31352 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/482VXW192E | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0013806 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.585H | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/D97400 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130547 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7450 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27259097 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/1,3-Diisopropylbenzene | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| dba6be40-fab9-477e-8d68-e305c538abe1 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 82b00287-f34a-42cb-b80c-67e75310e5bc | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 3953d280-a2b4-46c8-9fca-f51d49411a07 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| b07f7f35-5a82-4058-aa08-2d640959ad87 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4a75b675-9bb1-4409-944f-cfde993f4131 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 35d80153-3424-48bd-b54f-c2e6ded53fd4 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 447ed1dc-c434-4fdf-8312-8659673d541e | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 01c84ddf-1e5b-4945-84bf-e69d823eeab2 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 4f052729-ae25-4b04-b2ab-065e9086d074 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 625c1e6c-b8e0-41e8-9434-6134300c2230 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 9ee49f94-bc1d-442f-8cdd-130d5dd3c7b7 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 92acc439-22c5-42e0-bc1e-8d7d52d84715 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 4e22a856-41af-46bd-93f1-59e495eed726 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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"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": [
"99-62-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=99-62-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=99-62-7"
}
],
"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": [
"202-773-1"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=202-773-1"
],
"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