{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "coumarin",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-323",
  "IFRA-023",
  "EU-2009-1223",
  "KLE-1"
 ],
 "name": {
  "value": "Coumarin",
  "evidence": "documented",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.property.json:11",
  "quote": "Coumarin",
  "confidence": "A"
 },
 "cas": {
  "value": "91-64-5",
  "evidence": "documented",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.synonyms.json:8",
  "quote": "91-64-5",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 323,
  "evidence": "documented",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C9H6O2",
  "evidence": "documented",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 146.14,
  "evidence": "documented",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "chromen-2-one",
  "evidence": "documented",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "C1=CC=C2C(=C1)C=CC(=O)O2",
  "evidence": "documented",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0000014300000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-323",
  "where": "reports/plan-steps/step7/pubchem/cid-323.3d.sdf:104",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     -1.0575,
     1.1268,
     0.0004
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     -3.3191,
     0.7644,
     -0.0007
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     0.4475,
     -0.7862,
     -0.0001
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     0.2469,
     0.5916,
     0.0002
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     1.7547,
     -1.278,
     -0.0004
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -0.711,
     -1.663,
     0.0002
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     1.3138,
     1.4878,
     0.0001
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     2.8349,
     -0.3906,
     -0.0002
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     2.6145,
     0.9888,
     0
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -1.9433,
     -1.1484,
     0.0004
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     -2.1815,
     0.307,
     -0.0001
    ]
   },
   {
    "i": 12,
    "el": "H",
    "xyz": [
     1.9479,
     -2.3478,
     -0.0005
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     -0.5589,
     -2.7366,
     0.0004
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     1.1412,
     2.5596,
     0.0003
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     3.8507,
     -0.7758,
     -0.0003
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     3.4587,
     1.6723,
     0
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -2.8129,
     -1.7966,
     0.0006
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 4,
    "order": 1
   },
   {
    "a": 1,
    "b": 11,
    "order": 1
   },
   {
    "a": 2,
    "b": 11,
    "order": 2
   },
   {
    "a": 3,
    "b": 4,
    "order": 1
   },
   {
    "a": 3,
    "b": 5,
    "order": 2
   },
   {
    "a": 3,
    "b": 6,
    "order": 1
   },
   {
    "a": 4,
    "b": 7,
    "order": 2
   },
   {
    "a": 5,
    "b": 8,
    "order": 1
   },
   {
    "a": 5,
    "b": 12,
    "order": 1
   },
   {
    "a": 6,
    "b": 10,
    "order": 2
   },
   {
    "a": 6,
    "b": 13,
    "order": 1
   },
   {
    "a": 7,
    "b": 9,
    "order": 1
   },
   {
    "a": 7,
    "b": 14,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 2
   },
   {
    "a": 8,
    "b": 15,
    "order": 1
   },
   {
    "a": 9,
    "b": 16,
    "order": 1
   },
   {
    "a": 10,
    "b": 11,
    "order": 1
   },
   {
    "a": 10,
    "b": 17,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "sweet",
   "slightly spicy",
   "hay-like"
  ],
  "evidence": "documented",
  "source": "KLE-1",
  "where": "docs/sources/KLE-1-kleoff-2022-odorants-in-flow.md:36",
  "quote": "Coumarin (46) has a sweet, slightly spicy, and hay-like scent",
  "confidence": "A"
 },
 "threshold": {
  "value": null,
  "unit": null,
  "medium": null,
  "method": null,
  "evidence": null,
  "source": null,
  "where": null,
  "date": null,
  "confidence": null,
  "note": "no odour-threshold source in the repository"
 },
 "occurrence": [],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no volatility class on record for coumarin (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "ifra-coumarin",
   "eu-2009-1223"
  ],
  "evidence": "documented",
  "source": "IFRA-023",
  "sources": [
   "EU-2009-1223"
  ],
  "where": "docs/sources/IFRA-023-coumarin.md:17",
  "quote": "CAS-No.: 91-64-5",
  "confidence": "A",
  "note": "Lane 20: the Regulation records that apply to it (educational summaries as of 2026-09-30; not compliance advice)"
 },
 "media": [],
 "links": {
  "explorer": "/science#mol-explorer"
 },
 "copy": {
  "lede": "Coumarin smells sweet and hay-like, a little spicy. Its identity is PubChem’s; the words are a review’s.",
  "body": [
   "A synthesis of coumarin was reported by Perkin in 1868, and coumarin is the named material of Fougère Royale, the perfume that gave the fougère family its name. IFRA restricts it and EU law requires it to be named on a label above a stated concentration."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "sweet",
   "descriptor": "sweet"
  },
  {
   "as_used": "slightly spicy",
   "descriptor": "spicy"
  },
  {
   "as_used": "hay-like",
   "descriptor": "hay"
  }
 ]
}