{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "eugenol",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-3314",
  "IFRA-035",
  "EU-2009-1223"
 ],
 "name": {
  "value": "Eugenol",
  "evidence": "documented",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.property.json:11",
  "quote": "Eugenol",
  "confidence": "A"
 },
 "cas": {
  "value": "97-53-0",
  "evidence": "documented",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.synonyms.json:8",
  "quote": "97-53-0",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 3314,
  "evidence": "documented",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C10H12O2",
  "evidence": "documented",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 164.2,
  "evidence": "documented",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "2-methoxy-4-prop-2-enylphenol",
  "evidence": "documented",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "COC1=C(C=CC(=C1)CC=C)O",
  "evidence": "documented",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "RRAFCDWBNXTKKO-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "00000CF200000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-3314",
  "where": "reports/plan-steps/step7/pubchem/cid-3314.3d.sdf:128",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     2.0666,
     1.4819,
     0.5333
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     3.0579,
     -0.9369,
     -0.4101
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     -0.9919,
     -0.5156,
     0.4023
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     -2.4471,
     -0.3684,
     0.6927
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -0.1282,
     0.5611,
     0.6039
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     1.233,
     0.4237,
     0.3316
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -0.4943,
     -1.7296,
     -0.0715
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     1.7303,
     -0.7904,
     -0.1421
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     0.8666,
     -1.867,
     -0.3438
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -3.2408,
     0.1086,
     -0.496
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     2.2644,
     2.37,
     -0.5652
    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     -3.9163,
     1.2627,
     -0.5351
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     -2.86,
     -1.3313,
     1.0209
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     -2.5849,
     0.3063,
     1.5481
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -0.5103,
     1.5101,
     0.9727
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -1.1567,
     -2.5758,
     -0.2342
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     1.2408,
     -2.8182,
     -0.7126
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     -3.2737,
     -0.5407,
     -1.3677
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     1.3175,
     2.8354,
     -0.8569
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     2.7003,
     1.8386,
     -1.4172
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     2.9576,
     3.1548,
     -0.2508
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     3.2185,
     -1.8416,
     -0.729
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     -4.4748,
     1.5427,
     -1.4215
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     -3.9234,
     1.9441,
     0.3084
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 6,
    "order": 1
   },
   {
    "a": 1,
    "b": 11,
    "order": 1
   },
   {
    "a": 2,
    "b": 8,
    "order": 1
   },
   {
    "a": 2,
    "b": 22,
    "order": 1
   },
   {
    "a": 3,
    "b": 4,
    "order": 1
   },
   {
    "a": 3,
    "b": 5,
    "order": 2
   },
   {
    "a": 3,
    "b": 7,
    "order": 1
   },
   {
    "a": 4,
    "b": 10,
    "order": 1
   },
   {
    "a": 4,
    "b": 13,
    "order": 1
   },
   {
    "a": 4,
    "b": 14,
    "order": 1
   },
   {
    "a": 5,
    "b": 6,
    "order": 1
   },
   {
    "a": 5,
    "b": 15,
    "order": 1
   },
   {
    "a": 6,
    "b": 8,
    "order": 2
   },
   {
    "a": 7,
    "b": 9,
    "order": 2
   },
   {
    "a": 7,
    "b": 16,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 1
   },
   {
    "a": 9,
    "b": 17,
    "order": 1
   },
   {
    "a": 10,
    "b": 12,
    "order": 2
   },
   {
    "a": 10,
    "b": 18,
    "order": 1
   },
   {
    "a": 11,
    "b": 19,
    "order": 1
   },
   {
    "a": 11,
    "b": 20,
    "order": 1
   },
   {
    "a": 11,
    "b": 21,
    "order": 1
   },
   {
    "a": 12,
    "b": 23,
    "order": 1
   },
   {
    "a": 12,
    "b": 24,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no descriptor on record: no house wording on a data file, no descriptor source filed"
 },
 "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 eugenol (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "ifra-eugenol",
   "eu-2009-1223"
  ],
  "evidence": "documented",
  "source": "IFRA-035",
  "sources": [
   "EU-2009-1223"
  ],
  "where": "docs/sources/IFRA-035-eugenol.md:17",
  "quote": "CAS-No.: 97-53-0",
  "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": "Eugenol is a fragrance ingredient restricted by IFRA and named on EU labels above a stated concentration.",
  "body": [
   "No odour description is filed for it here. Its identity is PubChem’s."
  ]
 },
 "descriptor_links": []
}