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Α,α-dimethyl-ethyl Ester Benzeneacetic Acid

fo-6938eb56488f8898

Identity

Type
Neutral molecule
CAS
2901-13-5
EC
608-307-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Α,α-dimethyl-ethyl Ester Benzeneacetic Acid

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OFYSAFPKXXTYLU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
IUPAC name chemrof:IUPAC_name Benzeneacetic acid, α,α-dimethyl-, ethyl ester
Molecular formula chemrof:molecular_formula C12H16O2
Molecular mass chemrof:molecular_mass 192.258
Monoisotopic mass chemrof:monoisotopic_mass 192.11503
SMILES string chemrof:smiles_string CCOC(=O)C(C)(C)c1ccccc1

Known URLs

7

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=2901-13-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.132.860 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90282994 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=29060 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J559.586J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/232036 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72474564 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
d59690e7-f760-47b0-9541-29fdd17d3955 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
daa9dc45-5f0e-49d0-8130-73ab221b426b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d1b9b964-d38b-44d8-a33f-e636fed1aabd Environmental → Air → Indoor EF 3.1 kg 2
249b11e5-da40-4ca7-a387-83f4130adcec Environmental → Air → Long-term EF 3.1 kg 0
e3bd6408-f5e4-4e4a-b9ef-abbac5918c75 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6360b546-3a0a-45ad-964d-9c41c43b5411 Environmental → Air → Unknown EF 3.1 kg 2
6e118492-09db-4b13-916a-00e8923e51ce Environmental → Ground → Agricultural EF 3.1 kg 2
803353ee-afa7-40fe-b050-248a00e3adb6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
89dc4416-9f17-47ad-8560-28e2f6622497 Environmental → Ground → Unknown EF 3.1 kg 2
54485a42-1dcb-437d-b30f-0ce45d02b0b6 Environmental → Water → Long-term EF 3.1 kg 0
8f7e70ae-3b45-43ce-a33f-b3833fb641c1 Environmental → Water → Ocean EF 3.1 kg 2
143d77ee-77b1-4d53-942d-747d63b060f0 Environmental → Water → Surface water EF 3.1 kg 2
7bfee5db-dcbf-4214-ab09-68f792db8a3f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-6938eb56488f8898",
  "prefLabel": [
    {
      "@value": "Α,α-dimethyl-ethyl Ester Benzeneacetic Acid",
      "@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": "Benzeneacetic acid, α,α-dimethyl-, ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2901-13-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2901-13-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl 2-methyl-2-phenylpropanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:2901-13-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2901-13-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl 2-methyl-2-phenylpropionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=2901-13-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl 2-phenylisobutyrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=2901-13-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl dimethylphenylacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Ethyl α,α-dimethylbenzeneacetate",
      "@language": "en",
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      }
    },
    {
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      }
    },
    {
      "@value": "Hydratropic acid, α-methyl-, ethyl ester",
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  ],
  "properties": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
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      "attested_by": {
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      },
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    }
  },
  "references": [
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  "classifications": {
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}

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