{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "methyl-eugenol",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-7127",
  "IFRA-100"
 ],
 "name": {
  "value": "Methyleugenol",
  "evidence": "documented",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.property.json:11",
  "quote": "Methyleugenol",
  "confidence": "A"
 },
 "cas": {
  "value": "93-15-2",
  "evidence": "documented",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.synonyms.json:9",
  "quote": "93-15-2",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 7127,
  "evidence": "documented",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C11H14O2",
  "evidence": "documented",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 178.23,
  "evidence": "documented",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "1,2-dimethoxy-4-prop-2-enylbenzene",
  "evidence": "documented",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "COC1=C(C=C(C=C1)CC=C)OC",
  "evidence": "documented",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "ZYEMGPIYFIJGTP-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "00001BD700000005",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-7127",
  "where": "reports/plan-steps/step7/pubchem/cid-7127.3d.sdf:147",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     1.8416,
     1.8535,
     0.3584
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     2.8124,
     -0.6959,
     -0.1755
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     -1.2379,
     -0.109,
     0.5241
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     -2.6935,
     0.0969,
     0.7752
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -0.3638,
     0.9775,
     0.5574
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     0.9978,
     0.7847,
     0.323
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -0.7507,
     -1.3883,
     0.2563
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     1.485,
     -0.4946,
     0.055
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     0.6107,
     -1.581,
     0.0215
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -3.474,
     0.3846,
     -0.4812
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     2.0558,
     2.551,
     -0.867
    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     3.2284,
     -2.034,
     -0.4417
    ]
   },
   {
    "i": 13,
    "el": "C",
    "xyz": [
     -4.5117,
     -0.3454,
     -0.9055
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     -3.1041,
     -0.777,
     1.2981
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -2.8333,
     0.9368,
     1.4684
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -0.7375,
     1.9773,
     0.765
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -1.4225,
     -2.2422,
     0.2265
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     0.9175,
     -2.6014,
     -0.1803
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     -3.1816,
     1.255,
     -1.0639
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     1.1159,
     2.9724,
     -1.2375
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     2.4914,
     1.8851,
     -1.6187
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     2.7554,
     3.3696,
     -0.6776
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     2.7805,
     -2.4198,
     -1.3638
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     3.0486,
     -2.6908,
     0.4162
    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
     4.3115,
     -2.0089,
     -0.601
    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     -5.0371,
     -0.0765,
     -1.8154
    ]
   },
   {
    "i": 27,
    "el": "H",
    "xyz": [
     -4.8525,
     -1.2174,
     -0.3587
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 6,
    "order": 1
   },
   {
    "a": 1,
    "b": 11,
    "order": 1
   },
   {
    "a": 2,
    "b": 8,
    "order": 1
   },
   {
    "a": 2,
    "b": 12,
    "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": 14,
    "order": 1
   },
   {
    "a": 4,
    "b": 15,
    "order": 1
   },
   {
    "a": 5,
    "b": 6,
    "order": 1
   },
   {
    "a": 5,
    "b": 16,
    "order": 1
   },
   {
    "a": 6,
    "b": 8,
    "order": 2
   },
   {
    "a": 7,
    "b": 9,
    "order": 2
   },
   {
    "a": 7,
    "b": 17,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 1
   },
   {
    "a": 9,
    "b": 18,
    "order": 1
   },
   {
    "a": 10,
    "b": 13,
    "order": 2
   },
   {
    "a": 10,
    "b": 19,
    "order": 1
   },
   {
    "a": 11,
    "b": 20,
    "order": 1
   },
   {
    "a": 11,
    "b": 21,
    "order": 1
   },
   {
    "a": 11,
    "b": 22,
    "order": 1
   },
   {
    "a": 12,
    "b": 23,
    "order": 1
   },
   {
    "a": 12,
    "b": 24,
    "order": 1
   },
   {
    "a": 12,
    "b": 25,
    "order": 1
   },
   {
    "a": 13,
    "b": 26,
    "order": 1
   },
   {
    "a": 13,
    "b": 27,
    "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 methyl eugenol (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "ifra-methyl-eugenol"
  ],
  "evidence": "documented",
  "source": "IFRA-100",
  "where": "docs/sources/IFRA-100-methyl-eugenol.md:17",
  "quote": "CAS-No.: 93-15-2",
  "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": "Methyl eugenol is restricted by IFRA’s Standard of the 51st Amendment.",
  "body": [
   "No odour description is filed for it here. Its identity is PubChem’s."
  ]
 },
 "descriptor_links": []
}