Brightway Flows 1.0
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2-Methyl-4-phenyl-2-butanol

fo-5fb74e99bef2323c

Identity

Type
Neutral molecule
CAS
103-05-9
EC
203-074-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 2-Methyl-4-phenyl-2-butanol

Alternative labels

21

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string YXVSKJDFNJFXAJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-Methyl-4-phenyl-2-butanol
Molecular formula chemrof:molecular_formula C11H16O
Molecular mass chemrof:molecular_mass 164.248
Monoisotopic mass chemrof:monoisotopic_mass 164.120115, 164.12012
SMILES string chemrof:smiles_string CC(C)(O)CCc1ccccc1

Known URLs

18

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=103-05-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:195767 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.796 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.7350.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3021851 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=62145 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182328 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-methyl-4-phenyl-2-butanol enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB008550 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9Y5UX90TZ4 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031866 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J28.642G enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=45166 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7632 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22036982 enrich_references.chebi_xrefs
reaxys reaxys:2076770 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2289004 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q27273379 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
dabdc7a5-b2da-4698-b365-5b41c8433e11 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d86d135f-562e-4bd6-bd49-deb14e8fe350 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7e0d9186-9564-4e95-92e2-7e25a3940245 Environmental → Air → Indoor EF 3.1 kg 2
ccd49361-6692-4bd2-b4c5-0338284d47b9 Environmental → Air → Long-term EF 3.1 kg 0
4aba8879-e3d7-4a0f-8c43-c9626a4769c8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f142f22d-e828-403d-801d-7053a24c2ad6 Environmental → Air → Unknown EF 3.1 kg 2
f482ab85-012e-4c9c-9b42-c62987807079 Environmental → Ground → Agricultural EF 3.1 kg 2
32b30a2b-17ea-4476-97f8-c982ea4eeb16 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9bc785e1-f429-4f7c-a7a5-b6de9bac1f30 Environmental → Ground → Unknown EF 3.1 kg 2
cefe4d65-72c7-467e-8e3e-4864d3069e49 Environmental → Water → Long-term EF 3.1 kg 0
8dbcc307-4e94-4cf1-aacd-e1f6f397ae20 Environmental → Water → Ocean EF 3.1 kg 2
debd3d91-0f1f-4e2a-a9b7-2873e5758aea Environmental → Water → Surface water EF 3.1 kg 2
407d2608-b2be-4ad1-95a4-e41e28dae00c Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5fb74e99bef2323c",
  "prefLabel": [
    {
      "@value": "2-Methyl-4-phenyl-2-butanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:103-05-9",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1-dimethyl-3-phenyl-1-propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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          "http://purl.obolibrary.org/obo/CHEBI_195767"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,1-dimethyl-3-phenylpropanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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          "http://purl.obolibrary.org/obo/CHEBI_195767"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1,1-dimethyl-3-phenylpropyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_195767"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-phenyl-3-methylbutan-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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          "http://purl.obolibrary.org/obo/CHEBI_195767"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-(2-phenylethyl)-2-propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Butanol, 2-methyl-4-phenyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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          "https://commonchemistry.cas.org/detail?cas_rn=103-05-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-hydroxy-2-methyl-4-phenylbutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-methyl-4-phenylbutan-2-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "2-phenethyl-2-propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-phenylethyldimethylcarbinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "4-phenyl-2-hydroxy-2-methylbutane",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-phenyl-2-methyl-2-butanol",
      "@language": "en",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "alpha,alpha-dimethyl-gamma-phenylpropyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "alpha,alpha-dimethylbenzenepropanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzenepropanol, α,α-dimethyl-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "benzyl-tert-butanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
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      }
    },
    {
      "@value": "dimethyl-beta-phenylethylcarbinol",
      "@language": "en",
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      "provenance": {
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    },
    {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Muguet carbinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "phenylethyl dimethyl carbinol",
      "@language": "en",
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      }
    },
    {
      "@value": "α,α-Dimethylbenzenepropanol",
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