1-cyclopropylmethyl-4-methoxybenzene
fo-ca62b38e813afbfb
Identity
- Type
- Neutral molecule
- CAS
- 16510-27-3
- EC
- 444-110-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
5- (4-Methoxybenzyl)cyclopropane
- 1-(Cyclopropylmethyl)-4-methoxybenzene
- Anisole, p-(cyclopropylmethyl)-
- Benzene, 1-(cyclopropylmethyl)-4-methoxy-
- Toscanol
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | SHLSJFDJYSSUIP-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C11H14O/c1-12-11-6-4-10(5-7-11)8-9-2-3-9/h4-7,9H,2-3,8H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 1-cyclopropylmethyl-4-methoxybenzene |
| Molecular formula chemrof:molecular_formula | C11H14O |
| Molecular mass chemrof:molecular_mass | 162.232 |
| Monoisotopic mass chemrof:monoisotopic_mass | 162.104465 |
| SMILES string chemrof:smiles_string | COc1ccc(CC2CC2)cc1 |
Known URLs
10Where 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=16510-27-3 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.103.938 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.166.697 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1051773 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL176683 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/1-cyclopropanemethyl-4-methoxybenzene | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B5O4EJ2WVY | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.781.875E | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/6422476 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q81984816 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d0eac4d2-a3ea-48db-b904-c3f63a554245 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| fe69e52b-12b0-4fa0-bfb0-b1af563af78d | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 6000a2fc-7d23-45ef-88ad-9ce55f4ff784 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| f291dce6-0137-4e16-bee2-46d5eda475ab | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| d1f320d7-0f38-4bdb-a41b-d7c2bfa2114b | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| eded1807-8bbc-4b72-a0f1-9d6589c22520 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| ed6f3d83-597e-436e-b4e2-964d23596c68 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 09f8e09d-3f60-49f6-927c-44a5719e4dd9 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 3780f87b-b04e-4ec8-ad79-2006e5146a2b | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| dcb5592f-5e24-4f0d-a630-8b7a1785e70a | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 6acf7776-9275-43e5-872e-8a01ba8d836d | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| af3450f5-18f1-466b-b6e3-67abb85251c8 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 0afd3702-caaf-4f6a-b16c-2e29bbdeaf95 | 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-ca62b38e813afbfb",
"prefLabel": [
{
"@value": "1-cyclopropylmethyl-4-methoxybenzene",
"@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": "(4-Methoxybenzyl)cyclopropane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:16510-27-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=16510-27-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-(Cyclopropylmethyl)-4-methoxybenzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:16510-27-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=16510-27-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Anisole, p-(cyclopropylmethyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:16510-27-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=16510-27-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzene, 1-(cyclopropylmethyl)-4-methoxy-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:16510-27-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=16510-27-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Toscanol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:16510-27-3",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=16510-27-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C11H14O"
],
"attested_by": {
"C11H14O": [
"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:6422476"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COc1ccc(CC2CC2)cc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"SHLSJFDJYSSUIP-UHFFFAOYSA-N"
],
"attested_by": {
"SHLSJFDJYSSUIP-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:6422476"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COc1ccc(CC2CC2)cc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"COc1ccc(CC2CC2)cc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-cyclopropylmethyl-4-methoxybenzene"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COc1ccc(CC2CC2)cc1"
]
}
],
"attested_by": {
"COc1ccc(CC2CC2)cc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C11H14O/c1-12-11-6-4-10(5-7-11)8-9-2-3-9/h4-7,9H,2-3,8H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-cyclopropylmethyl-4-methoxybenzene"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COc1ccc(CC2CC2)cc1"
]
}
],
"attested_by": {
"InChI=1S/C11H14O/c1-12-11-6-4-10(5-7-11)8-9-2-3-9/h4-7,9H,2-3,8H2,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-cyclopropylmethyl-4-methoxybenzene"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-cyclopropylmethyl-4-methoxybenzene"
]
},
"attested_by": {
"1-cyclopropylmethyl-4-methoxybenzene": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
162.232
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1=CC=C(C=C1)CC2CC2"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COc1ccc(CC2CC2)cc1"
]
}
],
"attested_by": {
"162.232": [
"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": [
162.104465
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COC1=CC=C(C=C1)CC2CC2"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"COc1ccc(CC2CC2)cc1"
]
}
],
"attested_by": {
"162.104465": [
"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=J3.781.875E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[16510-27-3]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.103.938",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[16510-27-3]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.166.697",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[16510-27-3]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=16510-27-3",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"16510-27-3"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID1051773",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[16510-27-3]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B5O4EJ2WVY",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[16510-27-3]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/6422476",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.by_cas[16510-27-3]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL176683",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[16510-27-3]"
}
},
{
"@id": "https://www.femaflavor.org/flavor-library/1-cyclopropanemethyl-4-methoxybenzene",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[16510-27-3]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q81984816",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:6422476;CAS:16510-27-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[16510-27-3]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "09f8e09d-3f60-49f6-927c-44a5719e4dd9",
"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": [
"16510-27-3"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=16510-27-3"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=16510-27-3"
}
],
"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": [
"444-110-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=444-110-0"
],
"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