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5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

UUID a15d32b6-0373-4342-9d0f-a8485e0094bc
Flow Object IDfo-95db3c7052671924
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 3425-89-6
EC Numbers 222-323-8
prefLabel
Language Value Provenance
en 5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
altLabel ⓘ
Language Value Provenance
en 1,2,3,6-Tetrahydro-4-methylphthalic anhydride
en 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
en 3a,4,7,7a-Tetrahydro-5-methyl-1,3-isobenzofurandione
en 4-Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl-
en 4-Methyl-1,2,3,6-tetrahydrophthalic acid anhydride
en 4-Methyl-1,2,3,6-tetrahydrophthalic anhydride
en 4-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride
en 4-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride
en 4-Methyl-Δ<sup>4</sup>-tetrahydrophthalic anhydride
en 4-Methyltetrahydrophthalic anhydride
en 5-Methyltetrahydrophthalic anhydride
en Aradur HY 2123
en Isomethyltetrahydrophthalic anhydride
en Lindride 2
en NSC 52669
References
Shared Properties
Predicate Value
InChIKey JDBDDNFATWXGQZ-UHFFFAOYSA-N, OEMSKMUAMXLNKL-NKWVEPMBSA-N, OEMSKMUAMXLNKL-UHFFFAOYSA-N, WBIIPXYJAMICNU-AWEZNQCLSA-N
InChI InChI=1S/C18H28N4O6S/c1-12-7-9-13(10-8-12)29(26,27)22-16(19)20-11-5-6-14(15(23)24)21-17(25)28-18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,21,25)(H,23,24)(H3,19,20,22)/t14-/m0/s1, InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-7H,3-4H2,1H3, InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-7H,3-4H2,1H3/t6-,7+/m0/s1, InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3
IUPAC name (2S)-5-[[amino-(p-tolylsulfonylamino)methylene]amino]-2-(tert-butoxycarbonylamino)pentanoic acid, (2S)-5-[[amino-(tosylamino)methylene]amino]-2-(tert-butoxycarbonylamino)valeric acid, (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid, (2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentanoic acid, (2S)-5-[[azanyl-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid, (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione, (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione, (3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-quinone, 5-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione, 5-methyl-3a,4,5,7a-tetrahydroisobenzofuran-1,3-dione, 5-methyl-3a,4,5,7a-tetrahydroisobenzofuran-1,3-quinone, 5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione, 5-methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione, 5-methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-quinone
Molecular formula C18H28N4O6S, C9H10O3
SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OC(C)(C)C)N, CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N, CC1=CCC2C(C1)C(=O)OC2=O, CC1=CC[C@H]2[C@@H](C1)C(=O)OC2=O, CC1CC2C(C=C1)C(=O)OC2=O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 a15d32b6-0373-4342-9d0f-a8485e0094bc 5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione Emissions/Emissions to water/Emissions to water, unspecified kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Water > water_body=Ocean; cas=3425-89-6; added Common Chemistry CAS names as altLabel: 1,2,3,6-Tetrahydro-4-methylphthalic anhydride, 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-, 3a,4,7,7a-Tetrahydro-5-methyl-1,3-isobenzofurandione, 4-Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl-, 4-Methyl-1,2,3,6-tetrahydrophthalic acid anhydride, 4-Methyl-1,2,3,6-tetrahydrophthalic anhydride, 4-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride, 4-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride, 4-Methyl-Δ<sup>4</sup>-tetrahydrophthalic anhydride, 4-Methyltetrahydrophthalic anhydride, 5-Methyltetrahydrophthalic anhydride, Aradur HY 2123, Isomethyltetrahydrophthalic anhydride, Lindride 2, NSC 52669; object_uuid=fo-95db3c7052671924
cas_match_labels 1 — consensus_match group_key=5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory', 'pubchem']; cas_sources={'3425-89-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-95db3c7052671924: {'3425-89-6': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '1,2,3,6-Tetrahydro-4-methylphthalic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3a,4,7,7a-Tetrahydro-5-methyl-1,3-isobenzofurandione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methyl-1,2,3,6-tetrahydrophthalic acid anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methyl-1,2,3,6-tetrahydrophthalic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methyl-Δ<sup>4</sup>-tetrahydrophthalic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-Methyltetrahydrophthalic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5-Methyltetrahydrophthalic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aradur HY 2123', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isomethyltetrahydrophthalic anhydride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Lindride 2', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 52669', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3425-89-6', 'https://commonchemistry.cas.org/detail?cas_rn=3425-89-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Water > water_body=Ocean; cas=3425-89-6; added Common Chemistry CAS names as altLabel: 1,2,3,6-Tetrahydro-4-methylphthalic anhydride, 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-, 3a,4,7,7a-Tetrahydro-5-methyl-1,3-isobenzofurandione, 4-Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl-, 4-Methyl-1,2,3,6-tetrahydrophthalic acid anhydride, 4-Methyl-1,2,3,6-tetrahydrophthalic anhydride, 4-Methyl-4-cyclohexene-1,2-dicarboxylic acid anhydride, 4-Methyl-4-cyclohexene-1,2-dicarboxylic anhydride, 4-Methyl-Δ<sup>4</sup>-tetrahydrophthalic anhydride, 4-Methyltetrahydrophthalic anhydride, 5-Methyltetrahydrophthalic anhydride, Aradur HY 2123, Isomethyltetrahydrophthalic anhydride, Lindride 2, NSC 52669; object_uuid=fo-95db3c7052671924
cas_match_labels None {'3425-89-6': 'exactMatch'} group_key=5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory', 'pubchem']; cas_sources={'3425-89-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-95db3c7052671924: {'3425-89-6': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "unit": "kg",
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        "(2S)-5-[[amino-(tosylamino)methylene]amino]-2-(tert-butoxycarbonylamino)valeric acid",
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        "(3aR,7aS)-5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione",
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        "5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione",
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