Consensus flow list

Identity

Type
Neutral molecule
CAS
103-45-7
EC
203-113-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-phenylethyl Acetate

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MDHYEMXUFSJLGV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
IUPAC name chemrof:IUPAC_name 2-phenylethyl Acetate
Molecular formula chemrof:molecular_formula C10H12O2
Molecular mass chemrof:molecular_mass 164.204
Monoisotopic mass chemrof:monoisotopic_mass 164.08373
SMILES string chemrof:smiles_string CC(=O)OCCc1ccccc1

Known URLs

19

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=103-45-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31988 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.830 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7044506 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=71927 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184025 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/phenethyl-acetate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/67733846OW enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0033945 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.021E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C12303 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C12303 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46297 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7654 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/25664918 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25886016 enrich_references.chebi_xrefs
reaxys reaxys:638179 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q6856299 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Phenethyl_acetate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
70919245-8772-49f6-9733-40b65c79b1da Environmental → Air → Aircraft cruise height EF 3.1 kg 4
9c753c1e-f59f-46ce-942b-0f1d0ce2119c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
bf3aaf11-addd-40df-8e7d-43a478efc9e8 Environmental → Air → Indoor EF 3.1 kg 4
f789af01-8879-4ff4-a150-bbf9d1bf8b1c Environmental → Air → Long-term EF 3.1 kg 0
a773d33c-bf36-4a0d-b044-b49609c593ce Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
8bd059ce-9853-4c5c-b861-34b76f2fb264 Environmental → Air → Unknown EF 3.1 kg 4
ff7a0608-8e21-4f8e-b924-85f788a7aa8e Environmental → Ground → Agricultural EF 3.1 kg 4
88d24a59-00cd-4995-acc1-7f45843b2ec9 Environmental → Ground → Non-agricultural EF 3.1 kg 4
c3c8f935-f1f1-4c06-845c-c601012840ce Environmental → Ground → Unknown EF 3.1 kg 4
13e86b26-8ee5-4d4a-8646-311dca0336f3 Environmental → Water → Long-term EF 3.1 kg 0
4cf2341e-34d8-4a55-81c6-0a67156c2728 Environmental → Water → Ocean EF 3.1 kg 4
daa0e496-63fd-4284-ae03-12326234166c Environmental → Water → Surface water EF 3.1 kg 4
3ab31d64-dba5-4182-9745-63d9b2c1f4c7 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
{
  "flow_object_id": "fo-1cfdf2f160d588ab",
  "prefLabel": [
    {
      "@value": "2-phenylethyl Acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-phenethyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Phenylethanol acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=103-45-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "acetic acid beta-phenylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acetic acid, 2-phenylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acetic acid, phenethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzeneethanol acetate",
      "@language": "en",
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      "provenance": {
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      }
    },
    {
      "@value": "benzylcarbinyl acetate",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "beta-phenethyl acetate",
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      }
    },
    {
      "@value": "beta-phenylethyl acetate",
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    },
    {
      "@value": "Phenethyl acetate",
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      }
    },
    {
      "@value": "phenethyl alcohol, acetate",
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    },
    {
      "@value": "Phenylethyl ethanoate",
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    },
    {
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    },
    {
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    {
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        },
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    },
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