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2,2-bis(hydroxymethyl)butanoic Acid

fo-8ca3d44942c1fd1d

Identity

Type
Neutral molecule
CAS
10097-02-6
EC
424-090-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,2-bis(hydroxymethyl)butanoic Acid

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JVYDLYGCSIHCMR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
IUPAC name chemrof:IUPAC_name 2,2-bis(hydroxymethyl)butanoic Acid
Molecular formula chemrof:molecular_formula C6H12O4
Molecular mass chemrof:molecular_mass 148.158
Monoisotopic mass chemrof:monoisotopic_mass 148.073559
SMILES string chemrof:smiles_string CCC(CO)(CO)C(=O)O

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=10097-02-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.262 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.129.385 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8064939 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/42UJ0Z625V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.110.279D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3301396 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27258575 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f0a0da23-70e8-4537-94fa-586d81ea2c7a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e175813e-00ea-4aad-9641-82e410183ec9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1406cb5e-428c-4b06-95be-96cba6d5a8ab Environmental → Air → Indoor EF 3.1 kg 2
7678c962-cbc6-4128-a24d-3a6230b3fd37 Environmental → Air → Long-term EF 3.1 kg 0
7c2e6d78-3363-4cfb-8a8e-b1c939918f22 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
31980340-43a1-4bc3-9f3f-d4dd2464e0cc Environmental → Air → Unknown EF 3.1 kg 2
e0e443a3-6878-4cf1-a72c-7aaf19ffee55 Environmental → Ground → Agricultural EF 3.1 kg 2
dbbc6ed2-dc13-41cf-a18e-70b8a087619c Environmental → Ground → Non-agricultural EF 3.1 kg 2
571d83c3-f15d-4694-8517-7092e9a34752 Environmental → Ground → Unknown EF 3.1 kg 2
21184a8e-a5e1-453e-9c53-f04f35202337 Environmental → Water → Long-term EF 3.1 kg 0
1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3 Environmental → Water → Ocean EF 3.1 kg 2
0df28bc0-b4bb-4988-9c1a-350bc64688be Environmental → Water → Surface water EF 3.1 kg 2
0bc3ce10-c554-4681-906d-315252c4ade3 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-8ca3d44942c1fd1d",
  "prefLabel": [
    {
      "@value": "2,2-bis(hydroxymethyl)butanoic Acid",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,2-Bis(hydroxymethyl)butyric acid",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,2-Bis(methylol)butanoic acid",
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      "provenance": {
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      }
    },
    {
      "@value": "2,2-Dimethylolbutanoic acid",
      "@language": "en",
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    },
    {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bis(hydroxymethyl)butanoic acid",
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    {
      "@value": "Butanoic acid, 2,2-bis(hydroxymethyl)-",
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    },
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      "@value": "Butyric acid, 2,2-bis(hydroxymethyl)-",
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    },
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      "@value": "Dimethylolbutanoic acid",
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}

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