4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
fo-9db326cb39191697
Identity
- Type
- Neutral molecule
- CAS
- 5333-84-6
- EC
- 226-247-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
11- 1,2,3,6-Tetrahydro-3-methylphthalic anhydride
- 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
- 3-Methyl-1,2,3,6-tetrahydrophthalic anhydride
- 3-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride
- 3-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride
- 3-Methyl-Δ4-tetrahydrophthalic anhydride
- 3-Methyltetrahydrophthalic anhydride
- 3a,4,7,7a-Tetrahydro-4-methyl-1,3-isobenzofurandione
- 4-Cyclohexene-1,2-dicarboxylic anhydride, 3-methyl-
- Aradur 917-1
- I-MTHFA
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | XPEKVUUBSDFMDR-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione |
| Molecular formula chemrof:molecular_formula | C9H10O3 |
| Molecular mass chemrof:molecular_mass | 166.176 |
| Monoisotopic mass chemrof:monoisotopic_mass | 166.062994 |
| SMILES string chemrof:smiles_string | CC1C=CCC2C(=O)OC(=O)C12 |
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.
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 548126e5-db59-4ce5-8d38-6a12ed8f923a | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| f768d836-e660-4a3a-a3de-9e4acc05b2d4 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 2c9a15dc-f577-4cb3-a131-e28caf0fe69b | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| c84f9f1e-513b-43dd-bc0f-467b2875b1cf | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| ae69cceb-f140-41c9-a07f-9b61da4a07e7 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 5a83c731-79a9-4f38-947b-b271d3133096 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 09e171e3-c559-4a7a-a159-0bf7d4c13d15 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| b651bc2c-ac68-4d61-ab67-b79cccb3b76b | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| f39e8449-4c34-4f55-92ff-1c7cff20f02d | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 974274a9-3758-4e01-a345-684c9e03f590 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| cd04d47e-75c2-4fc9-b33d-2daa612d77ea | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| ffcdd53f-b330-43a6-84ea-d7bcf2eda84d | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 3dfab235-d7c0-45af-ab72-990144997c54 | 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-9db326cb39191697",
"prefLabel": [
{
"@value": "4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione",
"@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": "1,2,3,6-Tetrahydro-3-methylphthalic anhydride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Methyl-1,2,3,6-tetrahydrophthalic anhydride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Methyl-Δ4-tetrahydrophthalic anhydride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Methyltetrahydrophthalic anhydride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3a,4,7,7a-Tetrahydro-4-methyl-1,3-isobenzofurandione",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4-Cyclohexene-1,2-dicarboxylic anhydride, 3-methyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Aradur 917-1",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "I-MTHFA",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:5333-84-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C9H10O3"
],
"attested_by": {
"C9H10O3": [
"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:95332"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1C=CCC2C(=O)OC(=O)C12"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"XPEKVUUBSDFMDR-UHFFFAOYSA-N"
],
"attested_by": {
"XPEKVUUBSDFMDR-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:95332"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1C=CCC2C(=O)OC(=O)C12"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC1C=CCC2C(=O)OC(=O)C12"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1C=CCC2C(=O)OC(=O)C12"
]
}
],
"attested_by": {
"CC1C=CCC2C(=O)OC(=O)C12": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1C=CCC2C(=O)OC(=O)C12"
]
}
],
"attested_by": {
"InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,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": [
"4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione"
]
},
"attested_by": {
"4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
166.176
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1C=CCC2C1C(=O)OC2=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1C=CCC2C(=O)OC(=O)C12"
]
}
],
"attested_by": {
"166.176": [
"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": [
166.062994
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1C=CCC2C1C(=O)OC2=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1C=CCC2C(=O)OC(=O)C12"
]
}
],
"attested_by": {
"166.062994": [
"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=J169.053A",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95332;CAS:5333-84-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5333-84-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.023.861",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95332;CAS:5333-84-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5333-84-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5333-84-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"5333-84-6"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID6058710",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95332;CAS:5333-84-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5333-84-6]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=154772",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95332;CAS:5333-84-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5333-84-6]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2352",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95332;CAS:5333-84-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5333-84-6]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=87811",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95332;CAS:5333-84-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5333-84-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/95332",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95332;CAS:5333-84-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[5333-84-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72491039",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:95332;CAS:5333-84-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[5333-84-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "09e171e3-c559-4a7a-a159-0bf7d4c13d15",
"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": [
"5333-84-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=5333-84-6"
}
],
"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": [
"226-247-6"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=226-247-6"
],
"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"
]
}