Consensus flow list

Identity

Type
Neutral molecule
CAS
103-95-7
EC
203-161-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-methyl-3-[4-(propan-2-yl)phenyl]propanal

Alternative labels

20

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZFNVDHOSLNRHNN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
IUPAC name chemrof:IUPAC_name 2-methyl-3-[4-(propan-2-yl)phenyl]propanal
Molecular formula chemrof:molecular_formula C13H18O
Molecular mass chemrof:molecular_mass 190.286
Monoisotopic mass chemrof:monoisotopic_mass 190.135765, 190.13577
SMILES string chemrof:smiles_string CC(C=O)Cc1ccc(C(C)C)cc1

Known URLs

15

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=103-95-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:188336 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.874 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.451801.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2044769 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183483 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-methyl-3-p-isopropylphenylpropionaldehyde enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4U37UX0E1E enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0037763 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.429F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=47922 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/517827 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1376343 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q19903910 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Cyclamen_aldehyde enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3eeb60d1-4f63-4810-8ce9-3e6b16abf7c7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4610fa90-ac77-4e96-8c7c-da59d5fdb2e1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
da780444-87e1-4761-9861-38cb6a7316fe Environmental → Air → Indoor EF 3.1 kg 2
52dfff3c-9828-4c1b-afeb-b224a431d468 Environmental → Air → Long-term EF 3.1 kg 0
05251b58-f4dc-4e2c-8cef-9496354b6e89 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a7d9f36b-52a1-4bb2-a8c9-ec9fbdb3b8e3 Environmental → Air → Unknown EF 3.1 kg 2
b2009e7f-c154-4ca5-9956-08023c41c3ef Environmental → Ground → Agricultural EF 3.1 kg 2
8c33d52f-cc2e-4985-bf48-d341310f5792 Environmental → Ground → Non-agricultural EF 3.1 kg 2
aa2c350f-1092-4b9c-b0fa-df016867450b Environmental → Ground → Unknown EF 3.1 kg 2
b1fa7436-ea97-4162-a6d1-e7a4a3e26efc Environmental → Water → Long-term EF 3.1 kg 0
8d5ab124-d000-422f-84c9-2c394f53f03b Environmental → Water → Ocean EF 3.1 kg 2
a826ac78-712f-475e-adca-d48e5b683724 Environmental → Water → Surface water EF 3.1 kg 2
76c5d83e-d76d-42f0-991a-d39bd6af332e 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-9ec25d7c2aa9bc63",
  "prefLabel": [
    {
      "@value": "2-methyl-3-[4-(propan-2-yl)phenyl]propanal",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Methyl-3-(4-isopropylphenyl)propanal",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "2-Methyl-3-(4-isopropylphenyl)propionaldehyde",
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      }
    },
    {
      "@value": "2-methyl-3-(4-propan-2-ylphenyl)propanal",
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      }
    },
    {
      "@value": "2-Methyl-3-(p-isopropylphenyl)propanal",
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    },
    {
      "@value": "2-Methyl-3-(p-isopropylphenyl)propionaldehyde",
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    },
    {
      "@value": "3-(4-Isopropylphenyl)-2-methylpropanal",
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    },
    {
      "@value": "3-(4-Isopropylphenyl)isobutyraldehyde",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "3-(p-Isopropylphenyl)-2-methylpropionaldehyde",
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        ],
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    },
    {
      "@value": "3-p-Cumenyl-2-methylpropionaldehyde",
      "@language": "en",
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    },
    {
      "@value": "4-Isopropyl-α-methylhydrocinnamic aldehyde",
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      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenepropanal, α-methyl-4-(1-methylethyl)-",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Cyclamal",
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    },
    {
      "@value": "Cyclamen aldehyde",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclosal",
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    },
    {
      "@value": "Cyclosal perfume",
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    },
    {
      "@value": "Cymal",
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      }
    },
    {
      "@value": "Hydrocinnamaldehyde, p-isopropyl-α-methyl-",
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      }
    },
    {
      "@value": "p-Isopropyl-α-methylhydrocinnamaldehyde",
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    },
    {
      "@value": "α-Methyl-4-(1-methylethyl)benzenepropanal",
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