Reaction Mass Of 2,2-dimethyl-3-[(2e)-3-methyl-2,4-pentadien-1-yl]oxirane And 2,2-dimethyl-3-[(2z)-3-methyl-2,4-pentadien-1-yl]oxirane
fo-795d6fdf9632b93e
Identity
- Type
- Neutral molecule
- CAS
- 69103-20-4
- EC
- 273-870-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
4- 2,2-Dimethyl-3-(3-methyl-2,4-pentadien-1-yl)oxirane
- 2,2-Dimethyl-3-(3-methyl-2,4-pentadienyl)oxirane
- Oxirane, 2,2-dimethyl-3-(3-methyl-2,4-pentadien-1-yl)-
- Oxirane, 2,2-dimethyl-3-(3-methyl-2,4-pentadienyl)-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | LIMXJCIGROLRED-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3 |
| IUPAC name chemrof:IUPAC_name | 2,2-Dimethyl-3-(3-methyl-2,4-pentadien-1-yl)oxirane |
| Molecular formula chemrof:molecular_formula | C10H16O |
| Molecular mass chemrof:molecular_mass | 152.237 |
| Monoisotopic mass chemrof:monoisotopic_mass | 152.120115 |
| SMILES string chemrof:smiles_string | C=CC(C)=CCC1OC1(C)C |
Known URLs
5Where 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=69103-20-4 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.067.136 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3052436 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/94648 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q81985090 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 9e04b1ef-06b4-4018-8759-56d0f2dd7017 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| ea47d9fe-3147-40ff-a9db-a1dc1d2236c4 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 5b2fee63-9756-4406-8784-1b982a120f08 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 7711b989-42be-48ab-bc01-8e322669093c | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 084be552-418e-4f6e-b9b3-93fd022ca0ad | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 6f77c59c-f00c-4dbf-820f-bc8b90786973 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 38ca5cf8-774b-4bf4-9fc7-fa49bbcb2f94 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| fbce2912-6404-4cc0-ba82-592bb4081968 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 17b74414-9ffe-4b31-8a31-3fc0dc08b279 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 24ba3b3a-90f4-44af-a941-092a02348a64 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| ade01791-2e61-4818-9918-e90d06266393 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 61ae6b63-2fa2-48e4-9526-5b906e5e844f | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 1a81d824-51ff-4818-ad3b-66b2604c2668 | 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-795d6fdf9632b93e",
"prefLabel": [
{
"@value": "Reaction Mass Of 2,2-dimethyl-3-[(2e)-3-methyl-2,4-pentadien-1-yl]oxirane And 2,2-dimethyl-3-[(2z)-3-methyl-2,4-pentadien-1-yl]oxirane",
"@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": "2,2-Dimethyl-3-(3-methyl-2,4-pentadien-1-yl)oxirane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:69103-20-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=69103-20-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,2-Dimethyl-3-(3-methyl-2,4-pentadienyl)oxirane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:69103-20-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=69103-20-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Oxirane, 2,2-dimethyl-3-(3-methyl-2,4-pentadien-1-yl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:69103-20-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=69103-20-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Oxirane, 2,2-dimethyl-3-(3-methyl-2,4-pentadienyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:69103-20-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=69103-20-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C10H16O"
],
"attested_by": {
"C10H16O": [
"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:94648"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(C)=CCC1OC1(C)C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"LIMXJCIGROLRED-UHFFFAOYSA-N"
],
"attested_by": {
"LIMXJCIGROLRED-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:94648"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(C)=CCC1OC1(C)C"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"C=CC(C)=CCC1OC1(C)C"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-Dimethyl-3-(3-methyl-2,4-pentadien-1-yl)oxirane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(C)=CCC1OC1(C)C"
]
}
],
"attested_by": {
"C=CC(C)=CCC1OC1(C)C": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-Dimethyl-3-(3-methyl-2,4-pentadien-1-yl)oxirane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(C)=CCC1OC1(C)C"
]
}
],
"attested_by": {
"InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2,2-Dimethyl-3-(3-methyl-2,4-pentadien-1-yl)oxirane"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-Dimethyl-3-(3-methyl-2,4-pentadien-1-yl)oxirane"
]
},
"attested_by": {
"2,2-Dimethyl-3-(3-methyl-2,4-pentadien-1-yl)oxirane": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
152.237
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=CCC1C(O1)(C)C)C=C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(C)=CCC1OC1(C)C"
]
}
],
"attested_by": {
"152.237": [
"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": [
152.120115
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=CCC1C(O1)(C)C)C=C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CC(C)=CCC1OC1(C)C"
]
}
],
"attested_by": {
"152.120115": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.067.136",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94648;CAS:69103-20-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[69103-20-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=69103-20-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"69103-20-4"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID3052436",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94648;CAS:69103-20-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[69103-20-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/94648",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94648;CAS:69103-20-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[69103-20-4]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q81985090",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:94648;CAS:69103-20-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[69103-20-4]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "084be552-418e-4f6e-b9b3-93fd022ca0ad",
"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": [
"69103-20-4"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=69103-20-4"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=69103-20-4"
}
],
"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": [
"273-870-4"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=273-870-4"
],
"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