Butane-1,3-diol
fo-3b086a0143347491
Identity
- Type
- Neutral molecule
- CAS
- 107-88-0
- EC
- 203-529-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
21- (RS)-1,3-Butandiol
- (RS)-1,3-Butanediol
- (±)-Butane-1,3-diol
- 1,3 Butylene glycol
- 1,3-Butandiol
- 1,3-Butanediol
- 1,3-Butylene glycol
- 1,3-Butylene glycol P
- 1,3-Butylenglykol
- 1,3-Dihydroxybutane
- 1-Methyl-1,3-propanediol
- 13BGK
- 3-Hydroxy-1-butanol
- beta-Butylene glycol
- Celtol 1,3-BG
- DL-1,3-Butanediol
- Haisugarcane BG
- Jeechem Bugl
- Methyltrimethylene glycol
- Niax DP 1022
- β-Butylene glycol
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | PUPZLCDOIYMWBV-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 |
| IUPAC name chemrof:IUPAC_name | Butane-1,3-diol |
| Molecular formula chemrof:molecular_formula | C4H10O2 |
| Molecular mass chemrof:molecular_mass | 90.122 |
| Monoisotopic mass chemrof:monoisotopic_mass | 90.06808 |
| SMILES string chemrof:smiles_string | CC(O)CCO |
Known URLs
28Where 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=107-88-0 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=55251-78-0 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52683 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.003.209 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1182 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8026773 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB14110 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=402145 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6966 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186475 | enrich_references.pubchem_identifier_url |
| glycosmos.org | https://glycosmos.org/glycans/show/G07075BD | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:2409 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3XUS85K0RA | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0031320 | enrich_references.chebi_xrefs |
| hts.usitc.gov | https://hts.usitc.gov/search?query=2905.39.10.00 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.066K | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/C20335 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D10695 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130658 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-12276 | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77457 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL3186475 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7896 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/7455861 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1718945 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1310542 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q161496 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/1,3-Butanediol | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f5fd3290-ddff-472a-9f07-fffd3da0ece6 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 588c4424-5982-4dc8-bd67-6bfa0037320a | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| b53fb5ae-a77b-4898-b48a-c19f5cf5faae | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 2c328702-36c3-4a1d-94e5-e3297b0381b2 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| f8489e15-8e8a-45f1-b990-4caf9887552b | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 3f95e303-c5b4-4c36-9c27-04e4e96bb2f3 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| c38bfc4e-182b-4774-9ca2-61a75a42ce07 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 8ab81fd2-d3cd-47ba-af07-3be90fbd0b4b | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| e7d399bb-7d52-4fe6-9282-cdee50b35c47 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 5cd9848f-a347-4b8c-994e-d3aa1a07652e | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| b1b705f0-4a65-4add-821a-957878d25ec7 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| d781d9b1-ae41-4438-afe0-bc497160080a | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| f483d8b3-0ed8-402c-9c58-3d88768b690b | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 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