{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "isoeugenol",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-853433",
  "IFRA-048",
  "EU-2009-1223"
 ],
 "name": {
  "value": "Isoeugenol",
  "evidence": "documented",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.property.json:11",
  "quote": "Isoeugenol",
  "confidence": "A"
 },
 "cas": {
  "value": "97-54-1",
  "evidence": "documented",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.synonyms.json:8",
  "quote": "97-54-1",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 853433,
  "evidence": "documented",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C10H12O2",
  "evidence": "documented",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 164.2,
  "evidence": "documented",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "2-methoxy-4-[(E)-prop-1-enyl]phenol",
  "evidence": "documented",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "C/C=C/C1=CC(=C(C=C1)O)OC",
  "evidence": "documented",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "BJIOGJUNALELMI-ONEGZZNKSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "000D05B900000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-853433",
  "where": "reports/plan-steps/step7/pubchem/cid-853433.3d.sdf:120",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     -1.9658,
     1.592,
     0.4851
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     -3.1931,
     -0.8557,
     0.0074
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     0.9489,
     -0.5725,
     0.0571
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     -1.2187,
     0.4741,
     0.2657
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     0.1732,
     0.5651,
     0.2811
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     0.3327,
     -1.8008,
     -0.1821
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -1.8347,
     -0.7544,
     0.0264
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -1.059,
     -1.8918,
     -0.1975
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     2.4001,
     -0.4782,
     0.074
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     3.1229,
     0.6534,
     -0.0876
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     4.6163,
     0.7014,
     -0.0721
    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     -2.3226,
     2.3675,
     -0.6574
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     0.616,
     1.5348,
     0.4913
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     0.9209,
     -2.698,
     -0.36
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -1.5261,
     -2.8548,
     -0.3857
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     2.934,
     -1.4151,
     0.2201
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     2.6397,
     1.6097,
     -0.2637
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     4.9868,
     1.086,
     -1.0272
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     4.9591,
     1.3687,
     0.7245
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     5.0603,
     -0.285,
     0.0942
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     -2.9199,
     1.773,
     -1.356
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     -1.4263,
     2.7472,
     -1.158
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     -2.922,
     3.2178,
     -0.3209
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     -3.4393,
     -1.7791,
     -0.1739
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 4,
    "order": 1
   },
   {
    "a": 1,
    "b": 12,
    "order": 1
   },
   {
    "a": 2,
    "b": 7,
    "order": 1
   },
   {
    "a": 2,
    "b": 24,
    "order": 1
   },
   {
    "a": 3,
    "b": 5,
    "order": 2
   },
   {
    "a": 3,
    "b": 6,
    "order": 1
   },
   {
    "a": 3,
    "b": 9,
    "order": 1
   },
   {
    "a": 4,
    "b": 5,
    "order": 1
   },
   {
    "a": 4,
    "b": 7,
    "order": 2
   },
   {
    "a": 5,
    "b": 13,
    "order": 1
   },
   {
    "a": 6,
    "b": 8,
    "order": 2
   },
   {
    "a": 6,
    "b": 14,
    "order": 1
   },
   {
    "a": 7,
    "b": 8,
    "order": 1
   },
   {
    "a": 8,
    "b": 15,
    "order": 1
   },
   {
    "a": 9,
    "b": 10,
    "order": 2
   },
   {
    "a": 9,
    "b": 16,
    "order": 1
   },
   {
    "a": 10,
    "b": 11,
    "order": 1
   },
   {
    "a": 10,
    "b": 17,
    "order": 1
   },
   {
    "a": 11,
    "b": 18,
    "order": 1
   },
   {
    "a": 11,
    "b": 19,
    "order": 1
   },
   {
    "a": 11,
    "b": 20,
    "order": 1
   },
   {
    "a": 12,
    "b": 21,
    "order": 1
   },
   {
    "a": 12,
    "b": 22,
    "order": 1
   },
   {
    "a": 12,
    "b": 23,
    "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 isoeugenol (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "ifra-isoeugenol",
   "eu-2009-1223"
  ],
  "evidence": "documented",
  "source": "IFRA-048",
  "sources": [
   "EU-2009-1223"
  ],
  "where": "docs/sources/IFRA-048-isoeugenol.md:17",
  "quote": "CAS-No.: 97-54-1 5932-68-3",
  "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": "Isoeugenol, a close relative of eugenol, is restricted by IFRA and named on EU labels.",
  "body": [
   "No odour description is filed for it here. Its identity is PubChem’s."
  ]
 },
 "descriptor_links": []
}