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3-[3-(propan-2-yl)phenyl]butanal

fo-0b1d9a2831887850

Identity

Type
Neutral molecule
CAS
125109-85-5
EC
412-050-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3-[3-(propan-2-yl)phenyl]butanal

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OHRBQTOZYGEWCJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H18O/c1-10(2)12-5-4-6-13(9-12)11(3)7-8-14/h4-6,8-11H,7H2,1-3H3
IUPAC name chemrof:IUPAC_name 3-[3-(propan-2-yl)phenyl]butanal
Molecular formula chemrof:molecular_formula C13H18O
Molecular mass chemrof:molecular_mass 190.286
Monoisotopic mass chemrof:monoisotopic_mass 190.135765
SMILES string chemrof:smiles_string CC(C)c1cccc(C(C)CC=O)c1

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=125109-85-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.142 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.168.762 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7051632 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Z92022479Y enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.563.138D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/86209 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2383935 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q27295162 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a7da9ce9-5fcf-467f-8d89-1526aa9f1050 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c09d1d6e-bf4a-42c7-93bc-c70939fd69e8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
289577a3-a6d0-49e1-a3f7-bd36d1ad9997 Environmental → Air → Indoor EF 3.1 kg 4
af087dc8-8025-42f1-a238-7bd53026fdd6 Environmental → Air → Long-term EF 3.1 kg 0
86cec435-a5a5-45b5-a8c0-92f5e81fa1f1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ce267a6f-ce3f-4caa-9107-04481f796360 Environmental → Air → Unknown EF 3.1 kg 4
f6526c13-c65e-4c9e-96ff-3a146ad920e0 Environmental → Ground → Agricultural EF 3.1 kg 4
08b493c3-ea6f-4afc-9e36-793f09b659aa Environmental → Ground → Non-agricultural EF 3.1 kg 4
28e172f1-7c14-4915-8124-89d308641a4d Environmental → Ground → Unknown EF 3.1 kg 4
fb118230-cd77-4f8b-a2c2-1544886de31d Environmental → Water → Long-term EF 3.1 kg 0
32d68698-4dc7-4c67-8d34-aa6928de0290 Environmental → Water → Ocean EF 3.1 kg 4
71846d45-299e-4d67-a1a8-00815362ee8a Environmental → Water → Surface water EF 3.1 kg 4
a82bd401-a039-46f9-a74f-e65d95c7739f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-0b1d9a2831887850",
  "prefLabel": [
    {
      "@value": "3-[3-(propan-2-yl)phenyl]butanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-(3-Isopropylphenyl)butanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=125109-85-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(3-Propan-2-ylphenyl)butanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenepropanal, β-methyl-3-(1-methylethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Florhydral",
      "@language": "en",
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        ],
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    },
    {
      "@value": "β-Methyl-3-(1-methylethyl)benzenepropanal",
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    "https://w3id.org/chemrof/molecular_mass": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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}

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