{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "hydroxycitronellal",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-7888",
  "IFRA-043",
  "EU-2009-1223"
 ],
 "name": {
  "value": "Hydroxycitronellal",
  "evidence": "documented",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.property.json:11",
  "quote": "Hydroxycitronellal",
  "confidence": "A"
 },
 "cas": {
  "value": "107-75-5",
  "evidence": "documented",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.synonyms.json:9",
  "quote": "107-75-5",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 7888,
  "evidence": "documented",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C10H20O2",
  "evidence": "documented",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 172.26,
  "evidence": "documented",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "7-hydroxy-3,7-dimethyloctanal",
  "evidence": "documented",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC(CCCC(C)(C)O)CC=O",
  "evidence": "documented",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "WPFVBOQKRVRMJB-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "00001ED000000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-7888",
  "where": "reports/plan-steps/step7/pubchem/cid-7888.3d.sdf:252",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     -4.3175,
     0.7974,
     0.6675
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     5.3683,
     -0.0898,
     0.2581
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     -0.7136,
     -0.0723,
     -0.1932
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     0.584,
     0.5709,
     0.3118
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -1.9403,
     0.6352,
     0.3926
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     1.8604,
     -0.0476,
     -0.2976
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -3.3042,
     0.0266,
     0.0071
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     3.088,
     0.7537,
     0.1692
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     2.008,
     -1.5259,
     0.0821
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -3.5736,
     0.0995,
     -1.4972
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     -3.4584,
     -1.4114,
     0.504
    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     4.399,
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     -0.4045
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     -0.738,
     -0.0254,
     -1.2872
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     -0.7339,
     -1.1269,
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    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     0.6248,
     0.4958,
     1.4061
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     0.5607,
     1.6417,
     0.0709
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -1.9235,
     1.6922,
     0.0936
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     -1.8608,
     0.6507,
     1.4884
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     1.8002,
     0.0159,
     -1.3918
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     3.1678,
     0.7281,
     1.2627
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     2.9862,
     1.804,
     -0.1277
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     2.0233,
     -1.6553,
     1.1695
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     1.1871,
     -2.1259,
     -0.3215
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     2.9319,
     -1.9523,
     -0.3218
    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
     -2.894,
     -0.54,
     -2.0685
    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     -3.4718,
     1.1279,
     -1.8621
    ]
   },
   {
    "i": 27,
    "el": "H",
    "xyz": [
     -4.6017,
     -0.2073,
     -1.7222
    ]
   },
   {
    "i": 28,
    "el": "H",
    "xyz": [
     -3.2628,
     -1.4744,
     1.5805
    ]
   },
   {
    "i": 29,
    "el": "H",
    "xyz": [
     -2.7874,
     -2.1034,
     -0.0133
    ]
   },
   {
    "i": 30,
    "el": "H",
    "xyz": [
     -4.4863,
     -1.7637,
     0.3574
    ]
   },
   {
    "i": 31,
    "el": "H",
    "xyz": [
     -4.2551,
     1.7129,
     0.3454
    ]
   },
   {
    "i": 32,
    "el": "H",
    "xyz": [
     4.4517,
     0.2621,
     -1.5073
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 7,
    "order": 1
   },
   {
    "a": 1,
    "b": 31,
    "order": 1
   },
   {
    "a": 2,
    "b": 12,
    "order": 2
   },
   {
    "a": 3,
    "b": 4,
    "order": 1
   },
   {
    "a": 3,
    "b": 5,
    "order": 1
   },
   {
    "a": 3,
    "b": 13,
    "order": 1
   },
   {
    "a": 3,
    "b": 14,
    "order": 1
   },
   {
    "a": 4,
    "b": 6,
    "order": 1
   },
   {
    "a": 4,
    "b": 15,
    "order": 1
   },
   {
    "a": 4,
    "b": 16,
    "order": 1
   },
   {
    "a": 5,
    "b": 7,
    "order": 1
   },
   {
    "a": 5,
    "b": 17,
    "order": 1
   },
   {
    "a": 5,
    "b": 18,
    "order": 1
   },
   {
    "a": 6,
    "b": 8,
    "order": 1
   },
   {
    "a": 6,
    "b": 9,
    "order": 1
   },
   {
    "a": 6,
    "b": 19,
    "order": 1
   },
   {
    "a": 7,
    "b": 10,
    "order": 1
   },
   {
    "a": 7,
    "b": 11,
    "order": 1
   },
   {
    "a": 8,
    "b": 12,
    "order": 1
   },
   {
    "a": 8,
    "b": 20,
    "order": 1
   },
   {
    "a": 8,
    "b": 21,
    "order": 1
   },
   {
    "a": 9,
    "b": 22,
    "order": 1
   },
   {
    "a": 9,
    "b": 23,
    "order": 1
   },
   {
    "a": 9,
    "b": 24,
    "order": 1
   },
   {
    "a": 10,
    "b": 25,
    "order": 1
   },
   {
    "a": 10,
    "b": 26,
    "order": 1
   },
   {
    "a": 10,
    "b": 27,
    "order": 1
   },
   {
    "a": 11,
    "b": 28,
    "order": 1
   },
   {
    "a": 11,
    "b": 29,
    "order": 1
   },
   {
    "a": 11,
    "b": 30,
    "order": 1
   },
   {
    "a": 12,
    "b": 32,
    "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 hydroxycitronellal (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "ifra-hydroxycitronellal",
   "eu-2009-1223"
  ],
  "evidence": "documented",
  "source": "IFRA-043",
  "sources": [
   "EU-2009-1223"
  ],
  "where": "docs/sources/IFRA-043-hydroxycitronellal.md:17",
  "quote": "CAS-No.: 107-75-5",
  "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": "Hydroxycitronellal is a fragrance ingredient that IFRA restricts and EU law names on labels above a stated concentration.",
  "body": [
   "The teaching muguet accord uses it as its heart, by perfumery convention. No odour description is filed for it here. Its identity is PubChem’s."
  ]
 },
 "descriptor_links": []
}