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3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate

fo-eaac5a7b5444d875

Identity

Type
Neutral molecule
CAS
1115-20-4
EC
214-222-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate

Alternative labels

17

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SZCWBURCISJFEZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
IUPAC name chemrof:IUPAC_name 3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate
Molecular formula chemrof:molecular_formula C10H20O4
Molecular mass chemrof:molecular_mass 204.266
Monoisotopic mass chemrof:monoisotopic_mass 204.136159
SMILES string chemrof:smiles_string CC(C)(CO)COC(=O)C(C)(C)CO

Known URLs

8

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=1115-20-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.930 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4027361 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187512 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CG0A37GAHJ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J56.044H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14218 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q1640433 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
555de2d3-fb0b-45b3-b572-da39346686c5 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
00625c5e-9876-45a8-9bec-6c363682f01f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
4d900ab9-cab4-48ca-9e80-b005d33f636c Environmental → Air → Indoor EF 3.1 kg 4
54330e0e-2460-4e21-8f5a-94bddddeacb6 Environmental → Air → Long-term EF 3.1 kg 0
b4c2a0ee-2276-446a-94c3-fac37a40600a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
cb1287f4-320e-46bf-b6da-32c811f66026 Environmental → Air → Unknown EF 3.1 kg 4
ea89256c-a4b8-4469-9ca1-4a49fd849a14 Environmental → Ground → Agricultural EF 3.1 kg 4
cc915394-c424-4497-a61a-bd99b5d679fc Environmental → Ground → Non-agricultural EF 3.1 kg 4
1bbf3fab-1743-4d7a-ab24-8c87fc227d88 Environmental → Ground → Unknown EF 3.1 kg 4
502df48e-d1fc-4830-926f-993bb6a1c333 Environmental → Water → Long-term EF 3.1 kg 0
cea8f98b-4031-4284-a519-00b6b626ac35 Environmental → Water → Ocean EF 3.1 kg 4
f2251fcc-8da0-46cb-837b-bf93463dcae5 Environmental → Water → Surface water EF 3.1 kg 4
7212fa3f-ac4f-4bf7-ba86-8c901075dac9 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
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  "altLabel": [
    {
      "@value": "(3-Hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate",
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    {
      "@value": "1,3-Propanediol, 2,2-dimethyl-, mono(2,2-dimethylhydracrylate)",
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    },
    {
      "@value": "2,2-Dimethyl-3-hydroxypropyl 2,2-dimethyl-3-hydroxypropionate",
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    {
      "@value": "2,2-Dimethyl-3-hydroxypropyl α,α-dimethyl-β-hydroxypropionate",
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    {
      "@value": "3-(Hydroxypivaloyloxy)-2,2-dimethylpropanol",
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    },
    {
      "@value": "Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester",
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        "prov:wasDerivedFrom": "pubchem.identifiers[1115-20-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q1640433",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:14218;CAS:1115-20-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1115-20-4]"
      }
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  ],
  "created_from": {
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    "seed_uuid": "00625c5e-9876-45a8-9bec-6c363682f01f",
    "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": [
        "1115-20-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1115-20-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1115-20-4"
        }
      ],
      "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": [
        "214-222-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=214-222-2"
      ],
      "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"
  ]
}

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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

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