{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "beta-damascenone",
 "type": "Molecule",
 "version": 3,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-5366074",
  "S5",
  "OT-1",
  "OT-4",
  "IFRA-077"
 ],
 "name": {
  "value": "β-damascenone",
  "evidence": "documented",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5723",
  "confidence": "A",
  "quote": "beta-Damascenone"
 },
 "cas": {
  "value": "23696-85-7",
  "evidence": "documented",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5729",
  "confidence": "A",
  "quote": "verified: the CAS is among the CID's PubChem synonyms"
 },
 "pubchem_cid": {
  "value": 5366074,
  "evidence": "documented",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5721",
  "confidence": "A"
 },
 "formula": {
  "value": "C13H18O",
  "evidence": "documented",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5724",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 190.28,
  "evidence": "documented",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5725",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one",
  "evidence": "documented",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5726",
  "confidence": "A"
 },
 "smiles": {
  "value": "C/C=C/C(=O)C1=C(C=CCC1(C)C)C",
  "evidence": "documented",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5727",
  "confidence": "A"
 },
 "inchikey": {
  "value": "POIARNZEYGURDG-FNORWQNLSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5728",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0051E13A00000002",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-5366074",
  "where": "data/p2/science/molecules.json:5734",
  "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": [
     1.3277,
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     -1.8665
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
     -1.1158,
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    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     -2.3289,
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   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -1.6279,
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   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -0.2369,
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    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -0.9291,
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    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -2.987,
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    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -2.3245,
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    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
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   },
   {
    "i": 13,
    "el": "C",
    "xyz": [
     3.3558,
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    ]
   },
   {
    "i": 14,
    "el": "C",
    "xyz": [
     4.427,
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    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -2.0157,
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    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -3.0785,
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    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -0.7996,
     -1.8192,
     -2.1007
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     -2.1952,
     -2.5678,
     -1.3222
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     -2.2862,
     -0.8889,
     -1.8689
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     0.5904,
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   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     0.1852,
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    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     -0.8255,
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    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     -4.0163,
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    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     -2.8289,
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    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
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    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     -0.3023,
     3.2873,
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    ]
   },
   {
    "i": 27,
    "el": "H",
    "xyz": [
     -0.864,
     3.2805,
     -0.9916
    ]
   },
   {
    "i": 28,
    "el": "H",
    "xyz": [
     1.7029,
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    ]
   },
   {
    "i": 29,
    "el": "H",
    "xyz": [
     3.6929,
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    ]
   },
   {
    "i": 30,
    "el": "H",
    "xyz": [
     5.0107,
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     1.0567
    ]
   },
   {
    "i": 31,
    "el": "H",
    "xyz": [
     5.1018,
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     1.0467
    ]
   },
   {
    "i": 32,
    "el": "H",
    "xyz": [
     4.0206,
     -0.0571,
     2.1828
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 10,
    "order": 2
   },
   {
    "a": 2,
    "b": 3,
    "order": 1
   },
   {
    "a": 2,
    "b": 4,
    "order": 1
   },
   {
    "a": 2,
    "b": 5,
    "order": 1
   },
   {
    "a": 2,
    "b": 6,
    "order": 1
   },
   {
    "a": 3,
    "b": 8,
    "order": 1
   },
   {
    "a": 3,
    "b": 15,
    "order": 1
   },
   {
    "a": 3,
    "b": 16,
    "order": 1
   },
   {
    "a": 4,
    "b": 7,
    "order": 2
   },
   {
    "a": 4,
    "b": 10,
    "order": 1
   },
   {
    "a": 5,
    "b": 17,
    "order": 1
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   {
    "a": 5,
    "b": 18,
    "order": 1
   },
   {
    "a": 5,
    "b": 19,
    "order": 1
   },
   {
    "a": 6,
    "b": 20,
    "order": 1
   },
   {
    "a": 6,
    "b": 21,
    "order": 1
   },
   {
    "a": 6,
    "b": 22,
    "order": 1
   },
   {
    "a": 7,
    "b": 9,
    "order": 1
   },
   {
    "a": 7,
    "b": 11,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 2
   },
   {
    "a": 8,
    "b": 23,
    "order": 1
   },
   {
    "a": 9,
    "b": 24,
    "order": 1
   },
   {
    "a": 10,
    "b": 12,
    "order": 1
   },
   {
    "a": 11,
    "b": 25,
    "order": 1
   },
   {
    "a": 11,
    "b": 26,
    "order": 1
   },
   {
    "a": 11,
    "b": 27,
    "order": 1
   },
   {
    "a": 12,
    "b": 13,
    "order": 2
   },
   {
    "a": 12,
    "b": 28,
    "order": 1
   },
   {
    "a": 13,
    "b": 14,
    "order": 1
   },
   {
    "a": 13,
    "b": 29,
    "order": 1
   },
   {
    "a": 14,
    "b": 30,
    "order": 1
   },
   {
    "a": 14,
    "b": 31,
    "order": 1
   },
   {
    "a": 14,
    "b": 32,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "rose",
   "fruity",
   "jammy"
  ],
  "evidence": "house interpretation",
  "source": null,
  "where": "radlerboutique.html:22060",
  "confidence": "C",
  "note": "the house’s own odour words on the page’s MOLS entry; no descriptor source is filed"
 },
 "threshold": {
  "value": 0.006,
  "unit": "µg/kg",
  "medium": "water",
  "method": "orthonasal odour detection threshold in water, determined by the method of Czerny et al. 2008, Eur Food Res Technol 228:265–273, as the database states",
  "evidence": "measured",
  "source": "OT-1",
  "where": "docs/sources/OT-1-leibniz-lsb-odorant-database.md:27",
  "date": "2020",
  "confidence": "A",
  "note": "about six parts per trillion by mass. The Leibniz-LSB@TUM database lists the (E)-isomer (CAS 23726-93-4; this record’s PubChem CID is the (E)-isomer). The figure the site once gave, 2 parts per trillion (0.002 ppb in water), is Buttery et al.’s as compiled in OT-4, which does not state the method; the “0.3 ppb” once given is Ambroxan’s figure in the same compilation, and the “0.000009 µg/m³” (in air) has no source (the database’s air values for β-damascenone are 0.002–0.004 ng/L, Blank et al. 1992). (BLOCKED 8)."
 },
 "occurrence": [
  {
   "material": "rose-otto",
   "evidence": "documented",
   "source": "S5",
   "where": "docs/sources/S5-huang-2009-rdccd1.md:11",
   "quote": "Several of the key flavor compounds in rose essential oil are C(13)-norisoprenoids, such as beta-damascenone",
   "confidence": "A"
  },
  {
   "material": "rose-absolute",
   "evidence": "inferred",
   "source": "S5",
   "where": "docs/sources/S5-huang-2009-rdccd1.md:11",
   "note": "S5 speaks of the essential oil; the absolute is inferred",
   "confidence": "C"
  }
 ],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "data/1b/volatility.json (modeled) has no entry for β-damascenone"
 },
 "regulation": {
  "value": [
   "ifra-rose-ketones"
  ],
  "evidence": "documented",
  "source": "IFRA-077",
  "where": "docs/sources/IFRA-077-rose-ketones.md:20",
  "quote": "CAS-No.: 23696-85-7",
  "confidence": "A",
  "note": "Lane 20: the Regulation records that apply to it (educational summaries as of 2026-09-30; not compliance advice)"
 },
 "media": [
  "s5-dive"
 ],
 "links": {
  "card": "/materials#naturals",
  "explorer": "/science#mol-explorer",
  "dive": "/materials#origin-rose",
  "essay": "/materials#origin-rose",
  "material": "/material/rose-otto"
 },
 "copy": {
  "lede": "β-Damascenone is a C13 ketone that forms when carotenoids break down, and one of the key compounds of rose oil. It is present in traces.",
  "body": [
   "Its odour threshold, measured in water, is 0.006 micrograms per kilogram: a few parts per trillion. The figure the site once gave, two parts per trillion, is an older measurement from a compilation that does not state its method; the value shown is the one with its method on record. The structure drawn here is PubChem’s computed conformer: a model, not a measured structure."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "rose",
   "descriptor": "rose"
  },
  {
   "as_used": "fruity",
   "descriptor": "fruity"
  },
  {
   "as_used": "jammy",
   "descriptor": "jammy"
  }
 ]
}