2-methoxy-3,4-dihydro-2h-pyran
fo-1bae0a4d74e4a12d
Identity
- Type
- Neutral molecule
- CAS
- 4454-05-1
- EC
- 224-698-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
7- 2,3-Dihydro-2-methoxy-4H-pyran
- 2-Methoxy-2,3-dihydro-4H-pyran
- 2-Methoxy-3,4-dihydropyran
- 2H-2-Methoxy-3,4-dihydropyran
- 2H-Pyran, 3,4-dihydro-2-methoxy-
- 3,4-Dihydro-2-methoxy-2H-pyran
- 3,4-Dihydro-2-methoxypyran
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | XCYWUZHUTJDTGS-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H10O2/c1-7-6-4-2-3-5-8-6/h3,5-6H,2,4H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 2-methoxy-3,4-dihydro-2h-pyran |
| Molecular formula chemrof:molecular_formula | C6H10O2 |
| Molecular mass chemrof:molecular_mass | 114.144 |
| Monoisotopic mass chemrof:monoisotopic_mass | 114.06808 |
| SMILES string chemrof:smiles_string | COC1CCC=CO1 |
Known URLs
9Where 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=4454-05-1 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.022.454 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID9027570 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=44974 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3181867 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QF1850DW4W | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J24.854A | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/91538 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27894404 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 6dc8101a-83c9-4e98-93cd-e030b2dac591 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| a0cc8cf5-513d-4c4d-93c7-a6a65631fa60 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| dbb3a795-9a5a-4d9a-855a-c85321d9d7d9 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 2400aca6-d609-429d-b8a3-2ac38376a475 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| b98c41b4-6651-4356-b122-1514ef41f09b | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| b6b93356-400d-444a-abb1-0a1f3d1e8c93 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 31f299a7-e6f7-4250-8fd7-627165a0e7b5 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 17759cfc-90d4-4d3f-8d7b-5913b67d845d | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| e98ffd21-b172-4e3c-abdd-1b086b1ba7cc | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 4e1c518b-74ba-4239-b845-d1e00e183074 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4acabba8-f5c5-452b-9b8f-40e47a926542 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 5d3839e0-c71c-4da6-90b7-f2bfe8276535 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 179db468-b82b-4ee5-a273-963f3990b67c | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-1bae0a4d74e4a12d",
"prefLabel": [
{
"@value": "2-methoxy-3,4-dihydro-2h-pyran",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "2,3-Dihydro-2-methoxy-4H-pyran",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:4454-05-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Methoxy-2,3-dihydro-4H-pyran",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:4454-05-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Methoxy-3,4-dihydropyran",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:4454-05-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2H-2-Methoxy-3,4-dihydropyran",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:4454-05-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2H-Pyran, 3,4-dihydro-2-methoxy-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:4454-05-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3,4-Dihydro-2-methoxy-2H-pyran",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:4454-05-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3,4-Dihydro-2-methoxypyran",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:4454-05-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H10O2"
],
"attested_by": {
"C6H10O2": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1CCC=CO1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"XCYWUZHUTJDTGS-UHFFFAOYSA-N"
],
"attested_by": {
"XCYWUZHUTJDTGS-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1CCC=CO1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"COC1CCC=CO1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-methoxy-3,4-dihydro-2h-pyran"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1CCC=CO1"
]
}
],
"attested_by": {
"COC1CCC=CO1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C6H10O2/c1-7-6-4-2-3-5-8-6/h3,5-6H,2,4H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-methoxy-3,4-dihydro-2h-pyran"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1CCC=CO1"
]
}
],
"attested_by": {
"InChI=1S/C6H10O2/c1-7-6-4-2-3-5-8-6/h3,5-6H,2,4H2,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-methoxy-3,4-dihydro-2h-pyran"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2-methoxy-3,4-dihydro-2h-pyran"
]
},
"attested_by": {
"2-methoxy-3,4-dihydro-2h-pyran": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
114.144
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1CCC=CO1"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1CCC=CO1"
]
}
],
"attested_by": {
"114.144": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
114.06808
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1CCC=CO1"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1CCC=CO1"
]
}
],
"attested_by": {
"114.06808": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J24.854A",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4454-05-1]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.022.454",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4454-05-1]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=4454-05-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4454-05-1]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID9027570",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4454-05-1]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=44974",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4454-05-1]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QF1850DW4W",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4454-05-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/91538",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[4454-05-1]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3181867",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4454-05-1]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27894404",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91538;CAS:4454-05-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4454-05-1]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "17759cfc-90d4-4d3f-8d7b-5913b67d845d",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"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": [
"4454-05-1"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=4454-05-1"
}
],
"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": [
"224-698-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=224-698-3"
],
"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