{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "alpha-irone",
 "type": "Molecule",
 "version": 3,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-5371002",
  "GC-4"
 ],
 "notes": "Identity from data/p2/science/molecules.json (lane L, PubChem, 2026-09-27; CAS 79-69-6, the page’s card). PubChem CID 5371002 carries no ring stereochemistry: it stands for α-irone, not for the cis or trans isomer GC-4 distinguishes.",
 "name": {
  "value": "α-irone",
  "evidence": "documented",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10290",
  "quote": "alpha-Irone",
  "confidence": "A"
 },
 "cas": {
  "value": "79-69-6",
  "evidence": "documented",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10296",
  "quote": "verified: the CAS is among the CID's PubChem synonyms",
  "confidence": "A"
 },
 "pubchem_cid": {
  "value": 5371002,
  "evidence": "documented",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10289",
  "confidence": "A"
 },
 "formula": {
  "value": "C14H22O",
  "evidence": "documented",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10291",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 206.32,
  "evidence": "documented",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10292",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one",
  "evidence": "documented",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10293",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C",
  "evidence": "documented",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10294",
  "confidence": "A"
 },
 "inchikey": {
  "value": "JZQOJFLIJNRDHK-CMDGGOBGSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10295",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0051F47A00000002",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-5371002",
  "where": "data/p2/science/molecules.json:10300",
  "note": "PubChem’s computed 3D conformer: a model, drawn schematically, not an experimental structure (data/p2/science/molecules.json note)",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     -3.4035,
     0.5491,
     1.5046
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     1.9612,
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    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     0.2417,
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   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     0.8151,
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    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     0.5999,
     2.1109,
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    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     2.3378,
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    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     1.889,
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    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     2.9635,
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    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     0.1316,
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    ]
   },
   {
    "i": 13,
    "el": "C",
    "xyz": [
     -2.2313,
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    ]
   },
   {
    "i": 14,
    "el": "C",
    "xyz": [
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   },
   {
    "i": 15,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
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   },
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   },
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    "el": "H",
    "xyz": [
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    "el": "H",
    "xyz": [
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    "i": 22,
    "el": "H",
    "xyz": [
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    "xyz": [
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    "i": 24,
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    "xyz": [
     2.8952,
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    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
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    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     2.2748,
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    ]
   },
   {
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    "el": "H",
    "xyz": [
     3.3678,
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    ]
   },
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    "i": 28,
    "el": "H",
    "xyz": [
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    ]
   },
   {
    "i": 29,
    "el": "H",
    "xyz": [
     2.4906,
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    ]
   },
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    "i": 30,
    "el": "H",
    "xyz": [
     -0.9431,
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    ]
   },
   {
    "i": 31,
    "el": "H",
    "xyz": [
     -0.9041,
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     -0.1551
    ]
   },
   {
    "i": 32,
    "el": "H",
    "xyz": [
     0.6323,
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    ]
   },
   {
    "i": 33,
    "el": "H",
    "xyz": [
     0.1296,
     -3.0678,
     -1.5995
    ]
   },
   {
    "i": 34,
    "el": "H",
    "xyz": [
     -2.3495,
     -0.2199,
     -1.5483
    ]
   },
   {
    "i": 35,
    "el": "H",
    "xyz": [
     -5.2536,
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    ]
   },
   {
    "i": 36,
    "el": "H",
    "xyz": [
     -5.3852,
     -0.4767,
     -0.1127
    ]
   },
   {
    "i": 37,
    "el": "H",
    "xyz": [
     -4.6037,
     0.2628,
     -1.528
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 14,
    "order": 2
   },
   {
    "a": 2,
    "b": 3,
    "order": 1
   },
   {
    "a": 2,
    "b": 4,
    "order": 1
   },
   {
    "a": 2,
    "b": 7,
    "order": 1
   },
   {
    "a": 2,
    "b": 8,
    "order": 1
   },
   {
    "a": 3,
    "b": 5,
    "order": 1
   },
   {
    "a": 3,
    "b": 10,
    "order": 1
   },
   {
    "a": 3,
    "b": 16,
    "order": 1
   },
   {
    "a": 4,
    "b": 6,
    "order": 1
   },
   {
    "a": 4,
    "b": 11,
    "order": 1
   },
   {
    "a": 4,
    "b": 17,
    "order": 1
   },
   {
    "a": 5,
    "b": 9,
    "order": 1
   },
   {
    "a": 5,
    "b": 18,
    "order": 1
   },
   {
    "a": 5,
    "b": 19,
    "order": 1
   },
   {
    "a": 6,
    "b": 9,
    "order": 2
   },
   {
    "a": 6,
    "b": 12,
    "order": 1
   },
   {
    "a": 7,
    "b": 20,
    "order": 1
   },
   {
    "a": 7,
    "b": 21,
    "order": 1
   },
   {
    "a": 7,
    "b": 22,
    "order": 1
   },
   {
    "a": 8,
    "b": 23,
    "order": 1
   },
   {
    "a": 8,
    "b": 24,
    "order": 1
   },
   {
    "a": 8,
    "b": 25,
    "order": 1
   },
   {
    "a": 9,
    "b": 26,
    "order": 1
   },
   {
    "a": 10,
    "b": 27,
    "order": 1
   },
   {
    "a": 10,
    "b": 28,
    "order": 1
   },
   {
    "a": 10,
    "b": 29,
    "order": 1
   },
   {
    "a": 11,
    "b": 13,
    "order": 2
   },
   {
    "a": 11,
    "b": 30,
    "order": 1
   },
   {
    "a": 12,
    "b": 31,
    "order": 1
   },
   {
    "a": 12,
    "b": 32,
    "order": 1
   },
   {
    "a": 12,
    "b": 33,
    "order": 1
   },
   {
    "a": 13,
    "b": 14,
    "order": 1
   },
   {
    "a": 13,
    "b": 34,
    "order": 1
   },
   {
    "a": 14,
    "b": 15,
    "order": 1
   },
   {
    "a": 15,
    "b": 35,
    "order": 1
   },
   {
    "a": 15,
    "b": 36,
    "order": 1
   },
   {
    "a": 15,
    "b": 37,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "violet-like"
  ],
  "evidence": "documented",
  "source": "GC-4",
  "where": "docs/sources/GC-4-crisan-2025-genus-iris.md:49",
  "quote": "The orris resinoid is obtained by benzene extraction or using petroleum ether from comminuted dried rhizomes; cis-γ-irone and cis-α-irone are the compounds responsible for the violet-like scent [162].",
  "confidence": "B",
  "note": "GC-4: cis-γ-irone and cis-α-irone are “the compounds responsible for the violet-like scent”"
 },
 "threshold": {
  "value": null,
  "unit": null,
  "medium": null,
  "method": null,
  "evidence": null,
  "source": null,
  "where": null,
  "date": null,
  "confidence": null,
  "note": "no odour-threshold measurement with its method is filed: the Leibniz-LSB@TUM Odorant Database (OT-1) has no entry for α-irone, and no open-access primary study was found (Lane 14, 2026-09-30)"
 },
 "occurrence": [
  {
   "material": "orris-butter",
   "share": {
    "value": null,
    "evidence": null,
    "source": null,
    "where": null,
    "confidence": null,
    "note": "one oil’s figures, cited by a review: not shown"
   },
   "evidence": "documented",
   "source": "GC-4",
   "where": "docs/sources/GC-4-crisan-2025-genus-iris.md:40",
   "quote": "Essential oil from I. germanica rhizomes from Morocco aged for two years had 62% cis-α-irone, 37% cis-γ-irone and 1% trans-α-irone, while I. pallida essential oil had 61% cis-γ-irone, 34% cis-α-irone and 5% trans-α-irone [161].",
   "note": "α-irone (cis and trans) in an I. pallida rhizome oil; irones form during the ageing, by oxidative degradation of iridals (docs/sources/GC-4-crisan-2025-genus-iris.md:34)",
   "confidence": "B"
  }
 ],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "data/1b/volatility.json (modeled) has no entry for alpha irone"
 },
 "regulation": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no Regulation record yet"
 },
 "media": [],
 "links": {
  "material": "/material/orris-butter",
  "card": "/materials#naturals",
  "essay": "/materials#origin-iris"
 },
 "copy": {
  "lede": "α-Irone, C14H22O, is the ketone the house’s iris essay names as orris’s key compound. Its identity is PubChem’s; a review of the genus places it, with the γ-irones, in Iris pallida rhizome oil.",
  "body": [
   "The irones are not in the fresh rhizome: they form over years of ageing, as the iridals in the dried rhizome break down by oxidation. The review calls the cis-α and cis-γ isomers the compounds responsible for the violet-like scent."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "violet-like",
   "descriptor": "violet"
  }
 ]
}