{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "citral",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-638011",
  "IFRA-021",
  "EU-2009-1223"
 ],
 "name": {
  "value": "Citral",
  "evidence": "documented",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.property.json:11",
  "quote": "Citral",
  "confidence": "A"
 },
 "cas": {
  "value": "5392-40-5",
  "evidence": "documented",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.synonyms.json:8",
  "quote": "5392-40-5",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 638011,
  "evidence": "documented",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C10H16O",
  "evidence": "documented",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 152.23,
  "evidence": "documented",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "(2E)-3,7-dimethylocta-2,6-dienal",
  "evidence": "documented",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC(=CCC/C(=C/C=O)/C)C",
  "evidence": "documented",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "WTEVQBCEXWBHNA-JXMROGBWSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0009BC3B00000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-638011",
  "where": "reports/plan-steps/step7/pubchem/cid-638011.3d.sdf:168",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     -3.9102,
     -1.3533,
     0.2222
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
     -0.2255,
     1.8055,
     0.7006
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     1.2716,
     1.6169,
     0.421
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     -1.1145,
     0.832,
     -0.0468
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     1.7628,
     0.2455,
     0.7937
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     2.4207,
     -0.64,
     0.0216
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -1.0442,
     0.9377,
     -1.55
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -1.9511,
     -0.0609,
     0.5124
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     2.8424,
     -1.972,
     0.5828
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     2.7849,
     -0.4332,
     -1.4212
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     -2.8368,
     -0.9782,
     -0.2363
    ]
   },
   {
    "i": 12,
    "el": "H",
    "xyz": [
     -0.5156,
     2.8297,
     0.4348
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     -0.4034,
     1.7117,
     1.7801
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     1.4821,
     1.8708,
     -0.6208
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     1.8269,
     2.3458,
     1.0246
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     1.5675,
     -0.0304,
     1.8297
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -1.9846,
     0.6847,
     -2.0481
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     -0.2507,
     0.2947,
     -1.9429
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     -0.8236,
     1.9688,
     -1.8495
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     3.9302,
     -2.0815,
     0.5214
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     2.3782,
     -2.7858,
     0.0161
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     2.5555,
     -2.0935,
     1.6327
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     3.8691,
     -0.5197,
     -1.5492
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     2.4905,
     0.5393,
     -1.8187
    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
     2.3045,
     -1.1975,
     -2.0414
    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     -2.0507,
     -0.0994,
     1.5935
    ]
   },
   {
    "i": 27,
    "el": "H",
    "xyz": [
     -2.4954,
     -1.287,
     -1.2366
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 11,
    "order": 2
   },
   {
    "a": 2,
    "b": 3,
    "order": 1
   },
   {
    "a": 2,
    "b": 4,
    "order": 1
   },
   {
    "a": 2,
    "b": 12,
    "order": 1
   },
   {
    "a": 2,
    "b": 13,
    "order": 1
   },
   {
    "a": 3,
    "b": 5,
    "order": 1
   },
   {
    "a": 3,
    "b": 14,
    "order": 1
   },
   {
    "a": 3,
    "b": 15,
    "order": 1
   },
   {
    "a": 4,
    "b": 7,
    "order": 1
   },
   {
    "a": 4,
    "b": 8,
    "order": 2
   },
   {
    "a": 5,
    "b": 6,
    "order": 2
   },
   {
    "a": 5,
    "b": 16,
    "order": 1
   },
   {
    "a": 6,
    "b": 9,
    "order": 1
   },
   {
    "a": 6,
    "b": 10,
    "order": 1
   },
   {
    "a": 7,
    "b": 17,
    "order": 1
   },
   {
    "a": 7,
    "b": 18,
    "order": 1
   },
   {
    "a": 7,
    "b": 19,
    "order": 1
   },
   {
    "a": 8,
    "b": 11,
    "order": 1
   },
   {
    "a": 8,
    "b": 26,
    "order": 1
   },
   {
    "a": 9,
    "b": 20,
    "order": 1
   },
   {
    "a": 9,
    "b": 21,
    "order": 1
   },
   {
    "a": 9,
    "b": 22,
    "order": 1
   },
   {
    "a": 10,
    "b": 23,
    "order": 1
   },
   {
    "a": 10,
    "b": 24,
    "order": 1
   },
   {
    "a": 10,
    "b": 25,
    "order": 1
   },
   {
    "a": 11,
    "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 citral (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "ifra-citral",
   "eu-2009-1223"
  ],
  "evidence": "documented",
  "source": "IFRA-021",
  "sources": [
   "EU-2009-1223"
  ],
  "where": "docs/sources/IFRA-021-citral.md:17",
  "quote": "CAS-No.: 5392-40-5 141-27-5 106-26-3",
  "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": "Citral is a lemon-smelling aldehyde pair that IFRA restricts and EU law names on labels.",
  "body": [
   "No odour description is filed for it here. Its identity is PubChem’s (the record is the mixture’s CAS)."
  ]
 },
 "descriptor_links": []
}