Brightway Flows 1.0
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3-phenylpropyl Benzoate

fo-37f8768e0f221301

Identity

Type
Neutral molecule
CAS
60045-26-3
EC
611-930-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-phenylpropyl Benzoate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ONPVMQLRVWKFFL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H16O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2
IUPAC name chemrof:IUPAC_name 3-phenylpropyl Benzoate
Molecular formula chemrof:molecular_formula C16H16O2
Molecular mass chemrof:molecular_mass 240.302
Monoisotopic mass chemrof:monoisotopic_mass 240.11503
SMILES string chemrof:smiles_string O=C(OCCCc1ccccc1)c1ccccc1

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=60045-26-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.127.107 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60323626 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=404465 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0NAP1ZH91D enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J167.563J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/346273 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27236997 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c9fc14dc-d9e9-4692-8cfa-e0ee0620e7f9 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c3ef75e2-d93d-4b51-822a-89c30514ca13 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a0bf7047-3d30-4bcc-8765-b193eaade69f Environmental → Air → Indoor EF 3.1 kg 2
d2b29232-5a3d-474a-bb56-d59d48a2df4b Environmental → Air → Long-term EF 3.1 kg 0
c5f3e417-0862-47bd-bbb6-6e512af65d15 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0ebda0dd-12f0-46e3-834c-7887bf32ad80 Environmental → Air → Unknown EF 3.1 kg 2
f9dab201-727b-4812-b8e5-be453f4e5665 Environmental → Ground → Agricultural EF 3.1 kg 2
1554c9f7-0b8d-4fb1-8fb3-9bec1d510b90 Environmental → Ground → Non-agricultural EF 3.1 kg 2
2f75a731-fe67-470c-8d18-8d5204b80e01 Environmental → Ground → Unknown EF 3.1 kg 2
99edecaf-5568-46bb-8839-a42d58ffea68 Environmental → Water → Long-term EF 3.1 kg 0
ceef0950-ac6b-49e8-8e10-1ea53fe3dd5e Environmental → Water → Ocean EF 3.1 kg 2
a0ea59b0-8a48-4741-ad52-389eb74da7a0 Environmental → Water → Surface water EF 3.1 kg 2
81d1ce04-b5a5-4dca-b860-1a0ddf70dc63 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-37f8768e0f221301",
  "prefLabel": [
    {
      "@value": "3-phenylpropyl Benzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Propanol, 3-phenyl-, benzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60045-26-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Phenyl-1-propanol benzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:60045-26-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=60045-26-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenepropanol, 1-benzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenepropanol, benzoate",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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  ],
  "properties": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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          "prov:hadPrimarySource": [
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      "attested_by": {
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      },
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    }
  },
  "references": [
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}

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