Consensus flow list

Tetrahydromethylphthalic Anhydride

fo-1965e4ed5bd6760e

Identity

Type
Neutral molecule
CAS
11070-44-3
EC
234-290-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for Tetrahydromethylphthalic Anhydride

This substance carries 3 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KMWYVIIDMHHXQP-UHFFFAOYSA-N, LOYDTBZMMPQJNI-UHFFFAOYSA-N, LTCIAYCHYFURKB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/2C9H10O3/c2*1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5H,2-4H2,1H3;4-5,7H,2-3H2,1H3, InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h4H,2-3,5H2,1H3, InChI=1S/C9H11NO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h2-4H,5,10H2,1H3,(H,11,12)
IUPAC name chemrof:IUPAC_name 2-(4-amino-3-methyl-phenyl)acetic acid, 2-(4-amino-3-methylphenyl)acetic acid, 2-(4-azanyl-3-methyl-phenyl)ethanoic acid, 3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione, 3a-methyl-5,6-dihydro-4H-isobenzofuran-1,3-dione, 3a-methyl-5,6-dihydro-4H-isobenzofuran-1,3-quinone, 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione;4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione, 4-methyl-3a,4,5,6-tetrahydroisobenzofuran-1,3-dione;4-methyl-4,5,6,7-tetrahydroisobenzofuran-1,3-dione, 4-methyl-3a,4,5,6-tetrahydroisobenzofuran-1,3-quinone;4-methyl-4,5,6,7-tetrahydroisobenzofuran-1,3-quinone
Molecular formula chemrof:molecular_formula C18H20O6, C9H10O3, C9H11NO2
SMILES string chemrof:smiles_string CC12CCCC=C1C(=O)OC2=O, CC1=C(C=CC(=C1)CC(=O)O)N, CC1CCC=C2C1C(=O)OC2=O.CC1CCCC2=C1C(=O)OC2=O

Known URLs

9

Where 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=11070-44-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.031.161 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40860089 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183160 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J169.041H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/121225726 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18794338 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3033842 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81977955 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9a6fa423-19f1-43d7-9885-047779923653 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
59468de6-f9a9-4d61-8658-dc350c5b96e5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6ba4c546-c1a6-4cd7-8d33-0a5acb10fafa Environmental → Air → Indoor EF 3.1 kg 2
626a902a-5dc8-4e72-bbde-b37d4552f281 Environmental → Air → Long-term EF 3.1 kg 0
a1ac0d31-fd99-43a7-9ff7-a738697bd50c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
803a1046-61ae-4b8c-b51d-f8e324acd881 Environmental → Air → Unknown EF 3.1 kg 2
44951164-5ec8-414f-a9b0-d532b520ef48 Environmental → Ground → Agricultural EF 3.1 kg 2
c4c1acc2-c994-481a-b61e-9b4f4ff886b8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
6f6b1b79-e13f-4adc-b769-e8db93e30f20 Environmental → Ground → Unknown EF 3.1 kg 2
fe08df98-e8a2-4863-9200-b743edc6562b Environmental → Water → Long-term EF 3.1 kg 0
9e47c009-de20-489e-a153-ca9a8255d552 Environmental → Water → Ocean EF 3.1 kg 2
3f651bb4-0e4b-4d86-bf6f-84cbcec18082 Environmental → Water → Surface water EF 3.1 kg 2
699438fb-fef7-4159-9190-628710af6cb4 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
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  ],
  "altLabel": [
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      "@value": "1,3-Isobenzofurandione, tetrahydromethyl-",
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    {
      "@value": "Cyclohexene-1,2-dicarboxylic anhydride, methyl-",
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    {
      "@value": "Tetrahydromethyl-1,3-isobenzofurandione",
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