{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "p-bmhca",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-228987",
  "IFRA-015",
  "EU-2009-1223",
  "EU-2021-1902",
  "ENE-1"
 ],
 "name": {
  "value": "butylphenyl methylpropional (p-BMHCA, Lilial)",
  "evidence": "documented",
  "source": "EU-2009-1223",
  "where": "docs/sources/EU-2009-1223-cosmetics-regulation.md:38",
  "quote": "83 2-(4-tert-Butylbenzyl)propionaldehyde Butylphenyl methylpropional 80-54-6",
  "confidence": "A",
  "note": "the name EU law uses (INCI), with IFRA’s abbreviation; PubChem’s title for CID 228987 is \"Lilial\", a trade name (ENE-1: \"trade name Lilial or Lysmeral\")"
 },
 "cas": {
  "value": "80-54-6",
  "evidence": "documented",
  "source": "PUBCHEM-228987",
  "where": "reports/plan-steps/step7/pubchem/cid-228987.synonyms.json:7",
  "quote": "80-54-6",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 228987,
  "evidence": "documented",
  "source": "PUBCHEM-228987",
  "where": "reports/plan-steps/step7/pubchem/cid-228987.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C14H20O",
  "evidence": "documented",
  "source": "PUBCHEM-228987",
  "where": "reports/plan-steps/step7/pubchem/cid-228987.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 204.31,
  "evidence": "documented",
  "source": "PUBCHEM-228987",
  "where": "reports/plan-steps/step7/pubchem/cid-228987.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "3-(4-tert-butylphenyl)-2-methylpropanal",
  "evidence": "documented",
  "source": "PUBCHEM-228987",
  "where": "reports/plan-steps/step7/pubchem/cid-228987.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC(CC1=CC=C(C=C1)C(C)(C)C)C=O",
  "evidence": "documented",
  "source": "PUBCHEM-228987",
  "where": "reports/plan-steps/step7/pubchem/cid-228987.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "SDQFDHOLCGWZPU-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-228987",
  "where": "reports/plan-steps/step7/pubchem/cid-228987.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "00037E7B00000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-228987",
  "where": "reports/plan-steps/step7/pubchem/cid-228987.3d.sdf:158",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     5.5682,
     0.0948,
     0.2161
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
     -3.4184,
     -0.046,
     0.2112
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     -1.9079,
     0.0455,
     -0.0619
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     -3.6834,
     -1.0854,
     1.3218
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -4.1539,
     -0.479,
     -1.0755
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -4.0521,
     1.2861,
     0.6724
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     0.7871,
     0.2095,
     -0.5491
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     2.2518,
     0.2988,
     -0.8148
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -1.2512,
     -1.0855,
     -0.4779
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -1.2851,
     1.2546,
     0.1227
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     3.1409,
     -0.0027,
     0.4119
    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     0.119,
     -1.0021,
     -0.7255
    ]
   },
   {
    "i": 13,
    "el": "C",
    "xyz": [
     0.085,
     1.3378,
     -0.125
    ]
   },
   {
    "i": 14,
    "el": "C",
    "xyz": [
     3.3126,
     -1.5017,
     0.6505
    ]
   },
   {
    "i": 15,
    "el": "C",
    "xyz": [
     4.4874,
     0.6753,
     0.2231
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -4.751,
     -1.1386,
     1.5656
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -3.3734,
     -2.0953,
     1.0319
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     -3.1448,
     -0.8267,
     2.2412
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     -3.8537,
     -1.4769,
     -1.4132
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     -5.2386,
     -0.5099,
     -0.9183
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     -3.9566,
     0.2199,
     -1.897
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     -5.1276,
     1.1631,
     0.8519
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     -3.6177,
     1.6433,
     1.6136
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     -3.95,
     2.0731,
     -0.0842
    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
     2.4703,
     1.3066,
     -1.1952
    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     2.5219,
     -0.3669,
     -1.6462
    ]
   },
   {
    "i": 27,
    "el": "H",
    "xyz": [
     -1.7498,
     -2.0376,
     -0.6225
    ]
   },
   {
    "i": 28,
    "el": "H",
    "xyz": [
     -1.7794,
     2.1602,
     0.4502
    ]
   },
   {
    "i": 29,
    "el": "H",
    "xyz": [
     2.7054,
     0.448,
     1.3129
    ]
   },
   {
    "i": 30,
    "el": "H",
    "xyz": [
     0.6528,
     -1.8881,
     -1.0591
    ]
   },
   {
    "i": 31,
    "el": "H",
    "xyz": [
     0.5951,
     2.2868,
     0.0182
    ]
   },
   {
    "i": 32,
    "el": "H",
    "xyz": [
     3.7325,
     -2.0006,
     -0.2298
    ]
   },
   {
    "i": 33,
    "el": "H",
    "xyz": [
     2.3581,
     -1.9779,
     0.8925
    ]
   },
   {
    "i": 34,
    "el": "H",
    "xyz": [
     3.9932,
     -1.6868,
     1.489
    ]
   },
   {
    "i": 35,
    "el": "H",
    "xyz": [
     4.4479,
     1.7731,
     0.1098
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 15,
    "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": 9,
    "order": 2
   },
   {
    "a": 3,
    "b": 10,
    "order": 1
   },
   {
    "a": 4,
    "b": 16,
    "order": 1
   },
   {
    "a": 4,
    "b": 17,
    "order": 1
   },
   {
    "a": 4,
    "b": 18,
    "order": 1
   },
   {
    "a": 5,
    "b": 19,
    "order": 1
   },
   {
    "a": 5,
    "b": 20,
    "order": 1
   },
   {
    "a": 5,
    "b": 21,
    "order": 1
   },
   {
    "a": 6,
    "b": 22,
    "order": 1
   },
   {
    "a": 6,
    "b": 23,
    "order": 1
   },
   {
    "a": 6,
    "b": 24,
    "order": 1
   },
   {
    "a": 7,
    "b": 8,
    "order": 1
   },
   {
    "a": 7,
    "b": 12,
    "order": 2
   },
   {
    "a": 7,
    "b": 13,
    "order": 1
   },
   {
    "a": 8,
    "b": 11,
    "order": 1
   },
   {
    "a": 8,
    "b": 25,
    "order": 1
   },
   {
    "a": 8,
    "b": 26,
    "order": 1
   },
   {
    "a": 9,
    "b": 12,
    "order": 1
   },
   {
    "a": 9,
    "b": 27,
    "order": 1
   },
   {
    "a": 10,
    "b": 13,
    "order": 2
   },
   {
    "a": 10,
    "b": 28,
    "order": 1
   },
   {
    "a": 11,
    "b": 14,
    "order": 1
   },
   {
    "a": 11,
    "b": 15,
    "order": 1
   },
   {
    "a": 11,
    "b": 29,
    "order": 1
   },
   {
    "a": 12,
    "b": 30,
    "order": 1
   },
   {
    "a": 13,
    "b": 31,
    "order": 1
   },
   {
    "a": 14,
    "b": 32,
    "order": 1
   },
   {
    "a": 14,
    "b": 33,
    "order": 1
   },
   {
    "a": 14,
    "b": 34,
    "order": 1
   },
   {
    "a": 15,
    "b": 35,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "sweet",
   "lily like"
  ],
  "evidence": "documented",
  "source": "ENE-1",
  "where": "docs/sources/ENE-1-fan-2024-ene-reductases.md:15",
  "quote": "3-(4-(tert-Butyl)phenyl)-2-methylpropanal, trade name Lilial or Lysmeral, is an aroma chemical with a sweet lily like odor.",
  "confidence": "A"
 },
 "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 p bmhca (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": [
   "ifra-p-bmhca",
   "eu-2009-1223",
   "eu-2021-1902"
  ],
  "evidence": "documented",
  "source": "IFRA-015",
  "sources": [
   "EU-2009-1223",
   "EU-2021-1902"
  ],
  "where": "docs/sources/IFRA-015-p-bmhca.md:20",
  "quote": "CAS-No.: 80-54-6",
  "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": "Butylphenyl methylpropional, better known by a trade name, is an aroma chemical described as sweet and lily-like.",
  "body": [
   "It was prohibited in EU cosmetic products from 1 March 2022, as a substance classified toxic for reproduction; IFRA’s Standard restricts it and prohibits it in lipsticks and oral care. Its identity is PubChem’s."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "sweet",
   "descriptor": "sweet"
  },
  {
   "as_used": "lily like",
   "descriptor": "lily"
  }
 ]
}