{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "limonene",
 "type": "Molecule",
 "version": 3,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-22311",
  "GC-3",
  "OT-3",
  "OT-1",
  "EU-2009-1223",
  "EU-2023-1545"
 ],
 "notes": "Identity from data/p2/science/molecules.json (lane L, PubChem, 2026-09-27; the racemic CAS 138-86-3 as the page’s explorer card prints it).",
 "name": {
  "value": "Limonene",
  "evidence": "documented",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5318",
  "quote": "1-Methyl-4-Prop-1-En-2-Ylcyclohexene",
  "confidence": "A"
 },
 "cas": {
  "value": "138-86-3",
  "evidence": "documented",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5324",
  "quote": "verified: the CAS is among the CID's PubChem synonyms",
  "confidence": "A"
 },
 "pubchem_cid": {
  "value": 22311,
  "evidence": "documented",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5317",
  "confidence": "A"
 },
 "formula": {
  "value": "C10H16",
  "evidence": "documented",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5319",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 136.23,
  "evidence": "documented",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5320",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "1-methyl-4-prop-1-en-2-ylcyclohexene",
  "evidence": "documented",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5321",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC1=CCC(CC1)C(=C)C",
  "evidence": "documented",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5322",
  "confidence": "A"
 },
 "inchikey": {
  "value": "XMGQYMWWDOXHJM-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5323",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0000572700000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-22311",
  "where": "data/p2/science/molecules.json:5328",
  "note": "PubChem’s computed 3D conformer: a model, drawn schematically, not an experimental structure (data/p2/science/molecules.json note)",
  "atoms": [
   {
    "i": 1,
    "el": "C",
    "xyz": [
     0.7192,
     -0.0434,
     -0.3658
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
     0.0421,
     -1.2082,
     0.3534
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     0.0383,
     1.2842,
     -0.0178
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     -1.4408,
     -1.2988,
     -0.0167
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -2.1402,
     0.0377,
     -0.0377
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -1.4599,
     1.197,
     -0.0219
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     2.1674,
     0.006,
     0.0127
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -3.6392,
     -0.0018,
     -0.0797
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     3.1503,
     -0.1695,
     -1.1067
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     2.5629,
     0.1968,
     1.2801
    ]
   },
   {
    "i": 11,
    "el": "H",
    "xyz": [
     0.6243,
     -0.2083,
     -1.4484
    ]
   },
   {
    "i": 12,
    "el": "H",
    "xyz": [
     0.1131,
     -1.0963,
     1.4436
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     0.5319,
     -2.1584,
     0.1048
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     0.3467,
     2.0435,
     -0.7479
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     0.3327,
     1.6654,
     0.9672
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -1.9359,
     -1.9678,
     0.6974
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -1.5405,
     -1.7572,
     -1.0086
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     -1.9997,
     2.1405,
     -0.0187
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     -3.979,
     -0.5416,
     -0.9696
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     -4.0784,
     1.0009,
     -0.1102
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     -4.031,
     -0.5107,
     0.8069
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     3.0066,
     -1.1416,
     -1.5896
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     3.0161,
     0.6165,
     -1.857
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     4.1868,
     -0.1219,
     -0.7567
    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
     3.6171,
     0.2302,
     1.5362
    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     1.8613,
     0.3225,
     2.0973
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 2,
    "order": 1
   },
   {
    "a": 1,
    "b": 3,
    "order": 1
   },
   {
    "a": 1,
    "b": 7,
    "order": 1
   },
   {
    "a": 1,
    "b": 11,
    "order": 1
   },
   {
    "a": 2,
    "b": 4,
    "order": 1
   },
   {
    "a": 2,
    "b": 12,
    "order": 1
   },
   {
    "a": 2,
    "b": 13,
    "order": 1
   },
   {
    "a": 3,
    "b": 6,
    "order": 1
   },
   {
    "a": 3,
    "b": 14,
    "order": 1
   },
   {
    "a": 3,
    "b": 15,
    "order": 1
   },
   {
    "a": 4,
    "b": 5,
    "order": 1
   },
   {
    "a": 4,
    "b": 16,
    "order": 1
   },
   {
    "a": 4,
    "b": 17,
    "order": 1
   },
   {
    "a": 5,
    "b": 6,
    "order": 2
   },
   {
    "a": 5,
    "b": 8,
    "order": 1
   },
   {
    "a": 6,
    "b": 18,
    "order": 1
   },
   {
    "a": 7,
    "b": 9,
    "order": 1
   },
   {
    "a": 7,
    "b": 10,
    "order": 2
   },
   {
    "a": 8,
    "b": 19,
    "order": 1
   },
   {
    "a": 8,
    "b": 20,
    "order": 1
   },
   {
    "a": 8,
    "b": 21,
    "order": 1
   },
   {
    "a": 9,
    "b": 22,
    "order": 1
   },
   {
    "a": 9,
    "b": 23,
    "order": 1
   },
   {
    "a": 9,
    "b": 24,
    "order": 1
   },
   {
    "a": 10,
    "b": 25,
    "order": 1
   },
   {
    "a": 10,
    "b": 26,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "bright",
   "fresh",
   "uplifting"
  ],
  "evidence": "house interpretation",
  "source": null,
  "where": "radlerboutique.html:10186",
  "confidence": "C",
  "note": "the house card’s words (the /materials naturals limonene card); no descriptor source is filed"
 },
 "threshold": {
  "value": 0.038,
  "unit": "ppm (v/v)",
  "medium": "air",
  "method": "triangle odour bag method, a panel of six screened assessors; detection threshold in ppm (v/v)",
  "evidence": "measured",
  "source": "OT-3",
  "where": "docs/sources/OT-3-nagata-2003-triangle-odor-bag.md:22",
  "date": "2003",
  "confidence": "A",
  "note": "isomer not stated, as this record; in water, (R)-limonene 13 µg/kg and (S)-limonene 8.0 µg/kg (OT-1)"
 },
 "occurrence": [
  {
   "material": "bergamot-essential-oil",
   "share": {
    "value": null,
    "evidence": null,
    "source": null,
    "where": null,
    "confidence": null,
    "note": "no share shown: the review’s range has no sample count or method"
   },
   "evidence": "documented",
   "source": "GC-3",
   "where": "docs/sources/GC-3-navarra-2015-bergamot-oil.md:22",
   "quote": "They include monoterpene limonene (25–53%) and high quantities of oxygenated compounds, such as linalool (2–20%), linalyl acetate (15–40%), γ-terpinene, and β-pinene (Mondello et al., 1998).",
   "note": "named by a review of bergamot oil; its range (25–53 %) is not shown",
   "confidence": "B"
  }
 ],
 "volatility_class": {
  "value": "top",
  "evidence": "modeled",
  "source": null,
  "where": "data/1b/volatility.json:26",
  "confidence": "C",
  "note": "the volatility simulator’s act, a site constant: data/1b/volatility.json says its values “were chosen for the simulator and are not measurements”"
 },
 "regulation": {
  "value": [
   "eu-2009-1223",
   "eu-2023-1545"
  ],
  "evidence": "documented",
  "source": "EU-2009-1223",
  "sources": [
   "EU-2023-1545"
  ],
  "where": "docs/sources/EU-2009-1223-cosmetics-regulation.md:47",
  "quote": "88 (4R)-1-Methyl-4-(1-methylethenyl)cyclohexene Limonene 5989-27-5",
  "confidence": "A",
  "note": "Lane 20: the Regulation records that apply to it (educational summaries as of 2026-09-30; not compliance advice)"
 },
 "media": [],
 "links": {
  "material": "/material/bergamot-essential-oil",
  "explorer": "/science#mol-explorer",
  "card": "/materials#naturals",
  "essay": "/materials#origin-bergamot"
 },
 "copy": {
  "lede": "Limonene, C10H16, is the monoterpene a review of bergamot oil names first among its volatile constituents. Its identity is PubChem’s.",
  "body": [
   "No share is given: the review’s range comes without a sample count or method. Its volatility class is the simulator’s modeled constant, not a measurement."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "bright",
   "descriptor": "bright"
  },
  {
   "as_used": "fresh",
   "descriptor": "fresh"
  },
  {
   "as_used": "uplifting",
   "descriptor": "uplifting"
  }
 ]
}