{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "iso-e-super",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-108242",
  "EU-2023-1545",
  "ISO-2"
 ],
 "name": {
  "value": "Iso E Super",
  "evidence": "documented",
  "source": "ISO-2",
  "where": "docs/sources/ISO-2-stepanyuk-kirschning-2019.md:52",
  "quote": "This process yielded Isocyclemone E® (33), later rebranded to the famous name Iso E Super® (33) that is valid until today",
  "confidence": "A",
  "note": "the trade name the review uses; PubChem’s title for CID 108242 is its systematic name; the commercial material is a mixture of isomers (ISO-2, data/1b/iso-e-super.json)"
 },
 "cas": {
  "value": "54464-57-2",
  "evidence": "documented",
  "source": "PUBCHEM-108242",
  "where": "reports/plan-steps/step7/pubchem/cid-108242.synonyms.json:11",
  "quote": "54464-57-2",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 108242,
  "evidence": "documented",
  "source": "PUBCHEM-108242",
  "where": "reports/plan-steps/step7/pubchem/cid-108242.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C16H26O",
  "evidence": "documented",
  "source": "PUBCHEM-108242",
  "where": "reports/plan-steps/step7/pubchem/cid-108242.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 234.38,
  "evidence": "documented",
  "source": "PUBCHEM-108242",
  "where": "reports/plan-steps/step7/pubchem/cid-108242.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone",
  "evidence": "documented",
  "source": "PUBCHEM-108242",
  "where": "reports/plan-steps/step7/pubchem/cid-108242.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C",
  "evidence": "documented",
  "source": "PUBCHEM-108242",
  "where": "reports/plan-steps/step7/pubchem/cid-108242.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "FVUGZKDGWGKCFE-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-108242",
  "where": "reports/plan-steps/step7/pubchem/cid-108242.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0001A6D200000004",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-108242",
  "where": "reports/plan-steps/step7/pubchem/cid-108242.3d.sdf:162",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     1.3291,
     1.454,
     1.6356
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
     1.8062,
     0.3203,
     -0.4253
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     -2.1427,
     0.8147,
     -0.3921
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     -0.7721,
     0.1227,
     -0.2741
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     1.8243,
     -1.2258,
     -0.4894
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     0.4253,
     0.8712,
     -0.8416
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -0.6258,
     -1.0906,
     0.3054
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     0.7032,
     -1.8071,
     0.3954
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -3.3028,
     -0.179,
     -0.116
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -1.7698,
     -1.8541,
     0.9295
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     -3.044,
     -1.0398,
     1.1106
    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     2.9026,
     0.9584,
     -1.2927
    ]
   },
   {
    "i": 13,
    "el": "C",
    "xyz": [
     -2.2159,
     1.9771,
     0.6219
    ]
   },
   {
    "i": 14,
    "el": "C",
    "xyz": [
     -2.3724,
     1.3867,
     -1.8076
    ]
   },
   {
    "i": 15,
    "el": "C",
    "xyz": [
     2.1151,
     0.7627,
     0.9896
    ]
   },
   {
    "i": 16,
    "el": "C",
    "xyz": [
     1.7102,
     -1.7843,
     -1.9168
    ]
   },
   {
    "i": 17,
    "el": "C",
    "xyz": [
     3.4296,
     0.3129,
     1.5675
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     2.7771,
     -1.6134,
     -0.1088
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     0.342,
     0.8315,
     -1.9358
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     0.3617,
     1.9335,
     -0.577
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     1.0246,
     -1.7825,
     1.4449
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     0.5629,
     -2.8671,
     0.1472
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     -3.4434,
     -0.8407,
     -0.9822
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     -4.2487,
     0.3623,
     0.0123
    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
     -1.9863,
     -2.7234,
     0.2954
    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     -1.4669,
     -2.2425,
     1.9095
    ]
   },
   {
    "i": 27,
    "el": "H",
    "xyz": [
     -3.8901,
     -1.716,
     1.2792
    ]
   },
   {
    "i": 28,
    "el": "H",
    "xyz": [
     -2.9639,
     -0.4135,
     2.0065
    ]
   },
   {
    "i": 29,
    "el": "H",
    "xyz": [
     2.636,
     0.928,
     -2.3554
    ]
   },
   {
    "i": 30,
    "el": "H",
    "xyz": [
     3.0632,
     2.0116,
     -1.0325
    ]
   },
   {
    "i": 31,
    "el": "H",
    "xyz": [
     3.8622,
     0.4391,
     -1.1975
    ]
   },
   {
    "i": 32,
    "el": "H",
    "xyz": [
     -1.9839,
     1.6462,
     1.6402
    ]
   },
   {
    "i": 33,
    "el": "H",
    "xyz": [
     -1.5116,
     2.7787,
     0.3735
    ]
   },
   {
    "i": 34,
    "el": "H",
    "xyz": [
     -3.2165,
     2.4245,
     0.637
    ]
   },
   {
    "i": 35,
    "el": "H",
    "xyz": [
     -2.2531,
     0.6115,
     -2.5735
    ]
   },
   {
    "i": 36,
    "el": "H",
    "xyz": [
     -3.3839,
     1.7983,
     -1.9054
    ]
   },
   {
    "i": 37,
    "el": "H",
    "xyz": [
     -1.6738,
     2.1977,
     -2.0414
    ]
   },
   {
    "i": 38,
    "el": "H",
    "xyz": [
     1.7385,
     -2.8797,
     -1.9032
    ]
   },
   {
    "i": 39,
    "el": "H",
    "xyz": [
     0.7781,
     -1.485,
     -2.4056
    ]
   },
   {
    "i": 40,
    "el": "H",
    "xyz": [
     2.5449,
     -1.4515,
     -2.5412
    ]
   },
   {
    "i": 41,
    "el": "H",
    "xyz": [
     3.4191,
     -0.7584,
     1.7756
    ]
   },
   {
    "i": 42,
    "el": "H",
    "xyz": [
     4.2726,
     0.5743,
     0.9278
    ]
   },
   {
    "i": 43,
    "el": "H",
    "xyz": [
     3.5815,
     0.8293,
     2.5216
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 15,
    "order": 2
   },
   {
    "a": 2,
    "b": 5,
    "order": 1
   },
   {
    "a": 2,
    "b": 6,
    "order": 1
   },
   {
    "a": 2,
    "b": 12,
    "order": 1
   },
   {
    "a": 2,
    "b": 15,
    "order": 1
   },
   {
    "a": 3,
    "b": 4,
    "order": 1
   },
   {
    "a": 3,
    "b": 9,
    "order": 1
   },
   {
    "a": 3,
    "b": 13,
    "order": 1
   },
   {
    "a": 3,
    "b": 14,
    "order": 1
   },
   {
    "a": 4,
    "b": 6,
    "order": 1
   },
   {
    "a": 4,
    "b": 7,
    "order": 2
   },
   {
    "a": 5,
    "b": 8,
    "order": 1
   },
   {
    "a": 5,
    "b": 16,
    "order": 1
   },
   {
    "a": 5,
    "b": 18,
    "order": 1
   },
   {
    "a": 6,
    "b": 19,
    "order": 1
   },
   {
    "a": 6,
    "b": 20,
    "order": 1
   },
   {
    "a": 7,
    "b": 8,
    "order": 1
   },
   {
    "a": 7,
    "b": 10,
    "order": 1
   },
   {
    "a": 8,
    "b": 21,
    "order": 1
   },
   {
    "a": 8,
    "b": 22,
    "order": 1
   },
   {
    "a": 9,
    "b": 11,
    "order": 1
   },
   {
    "a": 9,
    "b": 23,
    "order": 1
   },
   {
    "a": 9,
    "b": 24,
    "order": 1
   },
   {
    "a": 10,
    "b": 11,
    "order": 1
   },
   {
    "a": 10,
    "b": 25,
    "order": 1
   },
   {
    "a": 10,
    "b": 26,
    "order": 1
   },
   {
    "a": 11,
    "b": 27,
    "order": 1
   },
   {
    "a": 11,
    "b": 28,
    "order": 1
   },
   {
    "a": 12,
    "b": 29,
    "order": 1
   },
   {
    "a": 12,
    "b": 30,
    "order": 1
   },
   {
    "a": 12,
    "b": 31,
    "order": 1
   },
   {
    "a": 13,
    "b": 32,
    "order": 1
   },
   {
    "a": 13,
    "b": 33,
    "order": 1
   },
   {
    "a": 13,
    "b": 34,
    "order": 1
   },
   {
    "a": 14,
    "b": 35,
    "order": 1
   },
   {
    "a": 14,
    "b": 36,
    "order": 1
   },
   {
    "a": 14,
    "b": 37,
    "order": 1
   },
   {
    "a": 15,
    "b": 17,
    "order": 1
   },
   {
    "a": 16,
    "b": 38,
    "order": 1
   },
   {
    "a": 16,
    "b": 39,
    "order": 1
   },
   {
    "a": 16,
    "b": 40,
    "order": 1
   },
   {
    "a": 17,
    "b": 41,
    "order": 1
   },
   {
    "a": 17,
    "b": 42,
    "order": 1
   },
   {
    "a": 17,
    "b": 43,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "woody",
   "floral",
   "ambergris",
   "violet",
   "old-wood",
   "lemony"
  ],
  "evidence": "documented",
  "source": "ISO-2",
  "where": "docs/sources/ISO-2-stepanyuk-kirschning-2019.md:13",
  "quote": "Iso E Super® (33) | 59056-94-9 | woody, floral, ambergris, violet, old-wood, lemony (500 ng L−1)",
  "confidence": "A",
  "note": "the descriptors of Table 1 of the review for rac-33"
 },
 "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 iso e super (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "eu-2023-1545"
  ],
  "evidence": "documented",
  "source": "EU-2023-1545",
  "where": "docs/sources/EU-2023-1545-fragrance-allergen-labelling.md:35",
  "quote": "Tetramethyl acetyloctahydronaphthalenes 54464-57-2/",
  "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",
  "essay": "/science#iso-e-anosmia"
 },
 "copy": {
  "lede": "Iso E Super is a synthetic woody-ambery material; a review describes it as woody, floral, ambergris, violet, old-wood and lemony.",
  "body": [
   "The review dates it to 1972. The commercial material is a mixture of isomers; the identity here is PubChem’s record for the CAS the site uses. EU law now names it on labels (as tetramethyl acetyloctahydronaphthalenes)."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "woody",
   "descriptor": "woody"
  },
  {
   "as_used": "floral",
   "descriptor": "floral"
  },
  {
   "as_used": "ambergris",
   "descriptor": "ambergris"
  },
  {
   "as_used": "violet",
   "descriptor": "violet"
  },
  {
   "as_used": "old-wood",
   "descriptor": "woody"
  },
  {
   "as_used": "lemony",
   "descriptor": "lemony"
  }
 ]
}