{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "musk-ketone",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-6669",
  "ISO-2",
  "KLE-1"
 ],
 "name": {
  "value": "Musk ketone",
  "evidence": "documented",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.property.json:11",
  "quote": "Musk ketone",
  "confidence": "A"
 },
 "cas": {
  "value": "81-14-1",
  "evidence": "documented",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.synonyms.json:8",
  "quote": "81-14-1",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 6669,
  "evidence": "documented",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C14H18N2O5",
  "evidence": "documented",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 294.3,
  "evidence": "documented",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone",
  "evidence": "documented",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C",
  "evidence": "documented",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "WXCMHFPAUCOJIG-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "00001A0D00000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-6669",
  "where": "reports/plan-steps/step7/pubchem/cid-6669.3d.sdf:156",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     -1.2385,
     2.9655,
     1.0912
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     -1.2127,
     -2.9654,
     -1.1024
    ]
   },
   {
    "i": 3,
    "el": "O",
    "xyz": [
     -1.21,
     2.961,
     -1.1038
    ]
   },
   {
    "i": 4,
    "el": "O",
    "xyz": [
     -1.242,
     -2.9673,
     1.0927
    ]
   },
   {
    "i": 5,
    "el": "O",
    "xyz": [
     3.9714,
     -0.0032,
     1.127
    ]
   },
   {
    "i": 6,
    "el": "N",
    "xyz": [
     -0.9238,
     2.4411,
     -0.0013
    ]
   },
   {
    "i": 7,
    "el": "N",
    "xyz": [
     -0.9261,
     -2.4444,
     -0.0004
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -2.4477,
     -0.0004,
     -0.0195
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -0.9102,
     -0.0018,
     0.0012
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -0.2122,
     1.2059,
     0.0105
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     -0.2135,
     -1.21,
     0.0102
    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     -2.9495,
     0.727,
     -1.2857
    ]
   },
   {
    "i": 13,
    "el": "C",
    "xyz": [
     -2.9837,
     0.7293,
     1.2312
    ]
   },
   {
    "i": 14,
    "el": "C",
    "xyz": [
     -3.0741,
     -1.4133,
     -0.0266
    ]
   },
   {
    "i": 15,
    "el": "C",
    "xyz": [
     1.1826,
     1.2053,
     0.0289
    ]
   },
   {
    "i": 16,
    "el": "C",
    "xyz": [
     1.1814,
     -1.2107,
     0.0286
    ]
   },
   {
    "i": 17,
    "el": "C",
    "xyz": [
     1.8793,
     -0.0031,
     0.038
    ]
   },
   {
    "i": 18,
    "el": "C",
    "xyz": [
     1.9373,
     2.4999,
     0.0393
    ]
   },
   {
    "i": 19,
    "el": "C",
    "xyz": [
     1.9345,
     -2.5062,
     0.0377
    ]
   },
   {
    "i": 20,
    "el": "C",
    "xyz": [
     3.3394,
     -0.0041,
     0.0554
    ]
   },
   {
    "i": 21,
    "el": "C",
    "xyz": [
     4.1179,
     -0.0053,
     -1.2524
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     -3.8988,
     0.2977,
     -1.6328
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     -3.1933,
     1.78,
     -1.1297
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     -2.2531,
     0.6315,
     -2.1269
    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
     -3.9429,
     0.302,
     1.5523
    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     -2.311,
     0.634,
     2.0916
    ]
   },
   {
    "i": 27,
    "el": "H",
    "xyz": [
     -3.2213,
     1.7825,
     1.0672
    ]
   },
   {
    "i": 28,
    "el": "H",
    "xyz": [
     -4.167,
     -1.2279,
     -0.0407
    ]
   },
   {
    "i": 29,
    "el": "H",
    "xyz": [
     -3.0318,
     -1.9568,
     -0.97
    ]
   },
   {
    "i": 30,
    "el": "H",
    "xyz": [
     -3.0556,
     -1.9551,
     0.9186
    ]
   },
   {
    "i": 31,
    "el": "H",
    "xyz": [
     1.9398,
     2.9369,
     -0.9649
    ]
   },
   {
    "i": 32,
    "el": "H",
    "xyz": [
     1.4895,
     3.2158,
     0.7368
    ]
   },
   {
    "i": 33,
    "el": "H",
    "xyz": [
     2.9767,
     2.4018,
     0.3638
    ]
   },
   {
    "i": 34,
    "el": "H",
    "xyz": [
     1.4794,
     -3.2277,
     0.7246
    ]
   },
   {
    "i": 35,
    "el": "H",
    "xyz": [
     1.9482,
     -2.9353,
     -0.9697
    ]
   },
   {
    "i": 36,
    "el": "H",
    "xyz": [
     2.97,
     -2.4104,
     0.3754
    ]
   },
   {
    "i": 37,
    "el": "H",
    "xyz": [
     4.7398,
     0.8921,
     -1.3014
    ]
   },
   {
    "i": 38,
    "el": "H",
    "xyz": [
     3.4335,
     -0.0056,
     -2.1053
    ]
   },
   {
    "i": 39,
    "el": "H",
    "xyz": [
     4.7391,
     -0.9033,
     -1.3001
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 6,
    "order": 1
   },
   {
    "a": 2,
    "b": 7,
    "order": 1
   },
   {
    "a": 3,
    "b": 6,
    "order": 2
   },
   {
    "a": 4,
    "b": 7,
    "order": 2
   },
   {
    "a": 5,
    "b": 20,
    "order": 2
   },
   {
    "a": 6,
    "b": 10,
    "order": 1
   },
   {
    "a": 7,
    "b": 11,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 1
   },
   {
    "a": 8,
    "b": 12,
    "order": 1
   },
   {
    "a": 8,
    "b": 13,
    "order": 1
   },
   {
    "a": 8,
    "b": 14,
    "order": 1
   },
   {
    "a": 9,
    "b": 10,
    "order": 2
   },
   {
    "a": 9,
    "b": 11,
    "order": 1
   },
   {
    "a": 10,
    "b": 15,
    "order": 1
   },
   {
    "a": 11,
    "b": 16,
    "order": 2
   },
   {
    "a": 12,
    "b": 22,
    "order": 1
   },
   {
    "a": 12,
    "b": 23,
    "order": 1
   },
   {
    "a": 12,
    "b": 24,
    "order": 1
   },
   {
    "a": 13,
    "b": 25,
    "order": 1
   },
   {
    "a": 13,
    "b": 26,
    "order": 1
   },
   {
    "a": 13,
    "b": 27,
    "order": 1
   },
   {
    "a": 14,
    "b": 28,
    "order": 1
   },
   {
    "a": 14,
    "b": 29,
    "order": 1
   },
   {
    "a": 14,
    "b": 30,
    "order": 1
   },
   {
    "a": 15,
    "b": 17,
    "order": 2
   },
   {
    "a": 15,
    "b": 18,
    "order": 1
   },
   {
    "a": 16,
    "b": 17,
    "order": 1
   },
   {
    "a": 16,
    "b": 19,
    "order": 1
   },
   {
    "a": 17,
    "b": 20,
    "order": 1
   },
   {
    "a": 18,
    "b": 31,
    "order": 1
   },
   {
    "a": 18,
    "b": 32,
    "order": 1
   },
   {
    "a": 18,
    "b": 33,
    "order": 1
   },
   {
    "a": 19,
    "b": 34,
    "order": 1
   },
   {
    "a": 19,
    "b": 35,
    "order": 1
   },
   {
    "a": 19,
    "b": 36,
    "order": 1
   },
   {
    "a": 20,
    "b": 21,
    "order": 1
   },
   {
    "a": 21,
    "b": 37,
    "order": 1
   },
   {
    "a": 21,
    "b": 38,
    "order": 1
   },
   {
    "a": 21,
    "b": 39,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "musky"
  ],
  "evidence": "perfumery convention",
  "source": "KLE-1",
  "where": "docs/sources/KLE-1-kleoff-2022-odorants-in-flow.md:48",
  "quote": "Typically, musk odorants are sweet, waxy, and “animalic”, bringing warmth and erogenous mystery to a perfume",
  "confidence": "B",
  "note": "the family word: the review describes musk odorants in general, not this molecule"
 },
 "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 musk ketone (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no Regulation record names it"
 },
 "media": [],
 "links": {
  "explorer": "/science#mol-explorer"
 },
 "copy": {
  "lede": "Musk ketone is a nitro musk, an odorant made in the laboratory rather than taken from nature.",
  "body": [
   "A review dates its accidental discovery to 1894. Its identity is PubChem’s."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "musky",
   "descriptor": "musky"
  }
 ]
}