{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "alpha-terpineol",
 "type": "Molecule",
 "version": 3,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-17100",
  "HV-4",
  "OT-1",
  "EU-2023-1545"
 ],
 "notes": "Identity fetched from PubChem by Lane 10 (2026-09-30); raw responses in reports/plan-steps/step7/pubchem/.",
 "name": {
  "value": "α-terpineol",
  "evidence": "documented",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.property.json:12",
  "confidence": "A",
  "quote": "Alpha-Terpineol"
 },
 "cas": {
  "value": "98-55-5",
  "evidence": "documented",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.synonyms.json:8",
  "confidence": "A",
  "quote": "98-55-5",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 17100,
  "evidence": "documented",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C10H18O",
  "evidence": "documented",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 154.25,
  "evidence": "documented",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol",
  "evidence": "documented",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.property.json:11",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC1=CCC(CC1)C(C)(C)O",
  "evidence": "documented",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "WUOACPNHFRMFPN-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.property.json:10",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "000042CC00000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-17100",
  "where": "reports/plan-steps/step7/pubchem/cid-17100.3d.sdf:123",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     -2.1424,
     0.1465,
     -1.374
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
     -0.4981,
     -0.0185,
     0.3677
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     -1.9892,
     0.0047,
     0.0391
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     0.1872,
     -1.2387,
     -0.2557
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     0.185,
     1.2743,
     -0.1063
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     1.6716,
     -1.292,
     0.1189
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     2.367,
     0.0437,
     0.035
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     1.6834,
     1.1951,
     -0.0814
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -2.6806,
     1.1839,
     0.7229
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -2.6498,
     -1.3121,
     0.4428
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     3.8658,
     0.0132,
     0.0909
    ]
   },
   {
    "i": 12,
    "el": "H",
    "xyz": [
     -0.3772,
     -0.0898,
     1.459
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     0.0954,
     -1.2109,
     -1.3493
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     -0.2587,
     -2.1801,
     0.0798
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -0.1099,
     2.104,
     0.5468
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -0.114,
     1.544,
     -1.1257
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     2.1691,
     -2.0127,
     -0.5413
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     1.7744,
     -1.6707,
     1.1437
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     2.2201,
     2.1369,
     -0.1596
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     -2.5109,
     1.1819,
     1.8046
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     -3.7633,
     1.1487,
     0.5513
    ]
   },
   {
    "i": 22,
    "el": "H",
    "xyz": [
     -2.3551,
     2.1452,
     0.312
    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     -2.3736,
     -2.1391,
     -0.2197
    ]
   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     -2.4218,
     -1.5829,
     1.4789
    ]
   },
   {
    "i": 25,
    "el": "H",
    "xyz": [
     -3.7406,
     -1.2352,
     0.3537
    ]
   },
   {
    "i": 26,
    "el": "H",
    "xyz": [
     -3.0943,
     0.1654,
     -1.5725
    ]
   },
   {
    "i": 27,
    "el": "H",
    "xyz": [
     4.2006,
     -0.4498,
     1.0248
    ]
   },
   {
    "i": 28,
    "el": "H",
    "xyz": [
     4.3018,
     1.0166,
     0.0414
    ]
   },
   {
    "i": 29,
    "el": "H",
    "xyz": [
     4.2657,
     -0.5659,
     -0.7476
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 3,
    "order": 1
   },
   {
    "a": 1,
    "b": 26,
    "order": 1
   },
   {
    "a": 2,
    "b": 3,
    "order": 1
   },
   {
    "a": 2,
    "b": 4,
    "order": 1
   },
   {
    "a": 2,
    "b": 5,
    "order": 1
   },
   {
    "a": 2,
    "b": 12,
    "order": 1
   },
   {
    "a": 3,
    "b": 9,
    "order": 1
   },
   {
    "a": 3,
    "b": 10,
    "order": 1
   },
   {
    "a": 4,
    "b": 6,
    "order": 1
   },
   {
    "a": 4,
    "b": 13,
    "order": 1
   },
   {
    "a": 4,
    "b": 14,
    "order": 1
   },
   {
    "a": 5,
    "b": 8,
    "order": 1
   },
   {
    "a": 5,
    "b": 15,
    "order": 1
   },
   {
    "a": 5,
    "b": 16,
    "order": 1
   },
   {
    "a": 6,
    "b": 7,
    "order": 1
   },
   {
    "a": 6,
    "b": 17,
    "order": 1
   },
   {
    "a": 6,
    "b": 18,
    "order": 1
   },
   {
    "a": 7,
    "b": 8,
    "order": 2
   },
   {
    "a": 7,
    "b": 11,
    "order": 1
   },
   {
    "a": 8,
    "b": 19,
    "order": 1
   },
   {
    "a": 9,
    "b": 20,
    "order": 1
   },
   {
    "a": 9,
    "b": 21,
    "order": 1
   },
   {
    "a": 9,
    "b": 22,
    "order": 1
   },
   {
    "a": 10,
    "b": 23,
    "order": 1
   },
   {
    "a": 10,
    "b": 24,
    "order": 1
   },
   {
    "a": 10,
    "b": 25,
    "order": 1
   },
   {
    "a": 11,
    "b": 27,
    "order": 1
   },
   {
    "a": 11,
    "b": 28,
    "order": 1
   },
   {
    "a": 11,
    "b": 29,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "floral",
   "citrus-like"
  ],
  "evidence": "documented",
  "source": "OT-1",
  "where": "docs/sources/OT-1-leibniz-lsb-odorant-database.md:50",
  "quote": "α-terpineol | CAS 98-55-5, 7785-53-7, 10482-56-1 | Odor quality: floral, citrus-like",
  "confidence": "A"
 },
 "threshold": {
  "value": 3300,
  "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:52",
  "date": "2025",
  "confidence": "B",
  "note": "the racemate; the (S)-isomer 2300 and the (R)-isomer 18000 µg/kg in water (OT-1, the same study). Confidence B: an older entry in the same database gives 1200 µg/kg (isomer not stated)"
 },
 "occurrence": [
  {
   "material": "lavender-essential-oil",
   "evidence": "documented",
   "source": "HV-4",
   "where": "docs/sources/HV-4-culture-gouv-lavande-pci.md:53",
   "quote": "Elle est aussi mise à pré-faner afin d’obtenir une huile essentielle moins riche en alpha-terpinéol, et donc de meilleure qualité.",
   "note": "the growers’ practice as the heritage record reports it: pre-wilting lowers α-terpineol in the oil. Named, not measured",
   "confidence": "B"
  }
 ],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "data/1b/volatility.json (modeled) has no entry for α-terpineol"
 },
 "regulation": {
  "value": [
   "eu-2023-1545"
  ],
  "evidence": "documented",
  "source": "EU-2023-1545",
  "where": "docs/sources/EU-2023-1545-fragrance-allergen-labelling.md:32",
  "quote": "Terpineol 8000-41-7/ 98-55-5/",
  "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/lavender-essential-oil",
  "essay": "/materials#origin-lavender"
 },
 "copy": {
  "lede": "α-Terpineol, C10H18O, is the one constituent of lavender oil the French heritage record names: the growers leave the cut lavender to wilt so that the oil is less rich in it, and so of better quality.",
  "body": [
   "No share is given: the record names the molecule and measures nothing."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "floral",
   "descriptor": "floral"
  },
  {
   "as_used": "citrus-like",
   "descriptor": "citrus"
  }
 ]
}