3-methylbut-2-enoic Acid
fo-7cd82f64a6cd6a30
Identity
- Type
- Neutral molecule
- CAS
- 541-47-9
- EC
- 208-782-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
12- 2-Butenoic acid, 3-methyl-
- 3,3-Dimethylacrylic acid
- 3-Methyl-2-butenoic acid
- 3-Methylcrotonic acid
- beta,beta-Dimethacrylic acid
- beta,beta-Dimethylacrylic acid
- beta-Methylcrotonic acid
- Crotonic acid, 3-methyl-
- SENECIC ACID
- Senecioic acid
- β,β-Dimethylacrylic acid
- β-Methylcrotonic acid
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | YYPNJNDODFVZLE-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) |
| IUPAC name chemrof:IUPAC_name | 3-methylbut-2-enoic Acid |
| Molecular formula chemrof:molecular_formula | C5H8O2 |
| Molecular mass chemrof:molecular_mass | 100.117 |
| Monoisotopic mass chemrof:monoisotopic_mass | 100.052429, 100.05243 |
| SMILES string chemrof:smiles_string | CC(C)=CC(=O)O |
Known URLs
22Where 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 |
|---|---|---|
| agr | agr:IND44433137 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=541-47-9 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37127 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.007.985 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID2047145 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2549 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=97179 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL115725 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/3-methylcrotonic-acid | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EKV8I38F9I | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000509 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J13.743J | enrich_references.pubchem_identifier_url |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMFA01020097 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA01020097 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=167 | enrich_references.pubchem_identifier_url |
| patent | patent:CN101391948 | enrich_references.chebi_xrefs |
| patent | patent:WO2012025270 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/10931 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17200891 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/5370660 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1720305 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q27117043 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 9a5de231-a3ca-4d59-8199-9eff37d2b563 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| c2137beb-cce9-46c8-a75a-5329dca28b52 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 76d95dd6-9158-4d3c-a482-1ed175c8c9e4 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 2a49d60b-051c-4b6b-a334-8199215dcef9 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| a5169a9a-88e3-4789-abab-21b7a3a5becb | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 8ccdbfbc-4304-45a4-8a70-0847f8a77ce8 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 760cb18b-4c37-43c1-bf1e-6af9ab6aa88c | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 88d8aa3f-6752-43a2-ad56-727428c687fa | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| ea2fe3e3-1fef-45cc-8ea9-e229a94d5b9f | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 85720473-6b0f-4cdd-9aa5-60fafce8d547 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 5e99be7e-734e-46ca-901f-dc1d70a4fc46 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| fc6fa9e2-03d5-4805-9995-9ad0dbcb6de1 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 8c67fa79-9d5e-4eb4-8bdf-79988d8b0bdd | 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