4-tert-butylbenzoic Acid
fo-4b821d85564fb394
Identity
- Type
- Neutral molecule
- CAS
- 98-73-7
- EC
- 202-696-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
8- 4-(1,1-Dimethylethyl)benzoic acid
- 4-t-Butylbenzoic acid
- 4-Tertiary-butylbenzoic acid
- Benzoic acid, 4-(1,1-dimethylethyl)-
- Benzoic acid, p-tert-butyl-
- p-t-Butylbenzoic acid
- p-tert-Butylbenzoic acid
- p-tert-Butylphenylcarboxylic acid
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | KDVYCTOWXSLNNI-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13) |
| IUPAC name chemrof:IUPAC_name | 4-tert-butylbenzoic Acid |
| Molecular formula chemrof:molecular_formula | C11H14O2 |
| Molecular mass chemrof:molecular_mass | 178.231 |
| Monoisotopic mass chemrof:monoisotopic_mass | 178.09938 |
| SMILES string chemrof:smiles_string | CC(C)(C)c1ccc(C(=O)O)cc1 |
Known URLs
12Where 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=98-73-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34443 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.002.452 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0040703 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4802 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL93746 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/43Z7T3VN0R | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.624G | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C14535 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C14535 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7403 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q2823226 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| af8c6064-b315-4eba-ba37-59872aa7ea27 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| ddbe720d-4a09-43a9-a87d-aaf92bedc0e2 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 6aa1bce8-df52-47ca-b3a7-d492049d618a | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 924097ac-eb0f-4e5d-8777-228b1a537843 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| f3ce3155-4f30-45f0-a5b3-11127238d823 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| bd00b169-f9ba-404b-b659-7abba3bb76cd | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 91574ed4-e8aa-413c-900c-ea9f86d1d754 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 065f65f9-f4c1-4f01-a220-e98803cfb48f | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 36bed558-b123-4f2c-ad75-6526ef77cf94 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 06392a11-af1f-4688-9ee8-35a293f753f6 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 7257c76a-7f24-45c3-ab6b-812146ff856e | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| a7022460-5e61-4f4e-b92d-1ad4875fe77e | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| d0dbab01-1248-483f-a87e-a055eb5d14c4 | 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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"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