{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "linalyl-acetate",
 "type": "Molecule",
 "version": 4,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-8294",
  "GC-3",
  "OT-2",
  "EU-2023-1545"
 ],
 "notes": "Identity fetched from PubChem by Lane 10 (2026-09-30); raw responses in reports/plan-steps/step7/pubchem/. Lane 11 (2026-09-30): occurrence in bergamot oil from GC-3. Lane 11 (2026-09-30): occurrence in bergamot oil from GC-3.",
 "name": {
  "value": "linalyl acetate",
  "evidence": "documented",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.property.json:12",
  "confidence": "A",
  "quote": "Linalyl Acetate"
 },
 "cas": {
  "value": "115-95-7",
  "evidence": "documented",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.synonyms.json:8",
  "confidence": "A",
  "quote": "115-95-7",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 8294,
  "evidence": "documented",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C12H20O2",
  "evidence": "documented",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 196.29,
  "evidence": "documented",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "3,7-dimethylocta-1,6-dien-3-yl acetate",
  "evidence": "documented",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.property.json:11",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC(=CCCC(C)(C=C)OC(=O)C)C",
  "evidence": "documented",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "UWKAYLJWKGQEPM-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.property.json:10",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0000206600000009",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-8294",
  "where": "reports/plan-steps/step7/pubchem/cid-8294.3d.sdf:331",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     1.6269,
     -0.8871,
     -0.0696
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     3.6326,
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    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     -0.4811,
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    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -1.2246,
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    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
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    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -2.6354,
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    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -3.7346,
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    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     2.9453,
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    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     1.2931,
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    ]
   },
   {
    "i": 12,
    "el": "C",
    "xyz": [
     -5.1221,
     -0.6512,
     -0.3033
    ]
   },
   {
    "i": 13,
    "el": "C",
    "xyz": [
     -3.6352,
     1.1194,
     0.723
    ]
   },
   {
    "i": 14,
    "el": "C",
    "xyz": [
     3.455,
     -2.1235,
     0.6855
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -1.0076,
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   },
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    "i": 16,
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    ]
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    "xyz": [
     -1.2071,
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    ]
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    "i": 18,
    "el": "H",
    "xyz": [
     -0.7226,
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    "i": 19,
    "el": "H",
    "xyz": [
     1.9043,
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    ]
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    "i": 20,
    "el": "H",
    "xyz": [
     1.1406,
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    "i": 21,
    "el": "H",
    "xyz": [
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    "i": 22,
    "el": "H",
    "xyz": [
     1.0466,
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    ]
   },
   {
    "i": 23,
    "el": "H",
    "xyz": [
     -2.7569,
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   },
   {
    "i": 24,
    "el": "H",
    "xyz": [
     1.3508,
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    "i": 25,
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    "xyz": [
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    "xyz": [
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    "i": 27,
    "el": "H",
    "xyz": [
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    "el": "H",
    "xyz": [
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    "i": 29,
    "el": "H",
    "xyz": [
     -4.1393,
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    "i": 30,
    "el": "H",
    "xyz": [
     -2.6152,
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    ]
   },
   {
    "i": 31,
    "el": "H",
    "xyz": [
     -4.1303,
     1.8499,
     0.0732
    ]
   },
   {
    "i": 32,
    "el": "H",
    "xyz": [
     3.3507,
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    ]
   },
   {
    "i": 33,
    "el": "H",
    "xyz": [
     2.9063,
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     1.5692
    ]
   },
   {
    "i": 34,
    "el": "H",
    "xyz": [
     4.5146,
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    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 3,
    "order": 1
   },
   {
    "a": 1,
    "b": 10,
    "order": 1
   },
   {
    "a": 2,
    "b": 10,
    "order": 2
   },
   {
    "a": 3,
    "b": 4,
    "order": 1
   },
   {
    "a": 3,
    "b": 6,
    "order": 1
   },
   {
    "a": 3,
    "b": 7,
    "order": 1
   },
   {
    "a": 4,
    "b": 5,
    "order": 1
   },
   {
    "a": 4,
    "b": 15,
    "order": 1
   },
   {
    "a": 4,
    "b": 16,
    "order": 1
   },
   {
    "a": 5,
    "b": 8,
    "order": 1
   },
   {
    "a": 5,
    "b": 17,
    "order": 1
   },
   {
    "a": 5,
    "b": 18,
    "order": 1
   },
   {
    "a": 6,
    "b": 19,
    "order": 1
   },
   {
    "a": 6,
    "b": 20,
    "order": 1
   },
   {
    "a": 6,
    "b": 21,
    "order": 1
   },
   {
    "a": 7,
    "b": 11,
    "order": 2
   },
   {
    "a": 7,
    "b": 22,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 2
   },
   {
    "a": 8,
    "b": 23,
    "order": 1
   },
   {
    "a": 9,
    "b": 12,
    "order": 1
   },
   {
    "a": 9,
    "b": 13,
    "order": 1
   },
   {
    "a": 10,
    "b": 14,
    "order": 1
   },
   {
    "a": 11,
    "b": 24,
    "order": 1
   },
   {
    "a": 11,
    "b": 25,
    "order": 1
   },
   {
    "a": 12,
    "b": 26,
    "order": 1
   },
   {
    "a": 12,
    "b": 27,
    "order": 1
   },
   {
    "a": 12,
    "b": 28,
    "order": 1
   },
   {
    "a": 13,
    "b": 29,
    "order": 1
   },
   {
    "a": 13,
    "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
   }
  ]
 },
 "descriptors": {
  "value": [
   "refined",
   "slightly sweet"
  ],
  "evidence": "house interpretation",
  "source": null,
  "where": "radlerboutique.html:9365",
  "confidence": "C",
  "note": "the house essay’s words for the ester in fine lavender; no descriptor source is filed"
 },
 "threshold": {
  "value": 110.9,
  "unit": "ng/L",
  "medium": "air",
  "method": "GC-olfactometry odour threshold in air against (E)-dec-2-enal as internal standard; the geometric mean of eight trained assessors",
  "evidence": "measured",
  "source": "OT-2",
  "where": "docs/sources/OT-2-elsharif-2015-linalool-odour-thresholds.md:22",
  "date": "2015",
  "confidence": "A",
  "note": "the group value (geometric mean); the eight assessors ranged from 12.7 to 407 ng/L"
 },
 "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 (Lane 11); its range is not shown. In lavender oil the link is still the trade’s convention, recorded on materials/lavender-essential-oil",
   "confidence": "B"
  }
 ],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "data/1b/volatility.json (modeled) has no entry for linalyl acetate"
 },
 "regulation": {
  "value": [
   "eu-2023-1545"
  ],
  "evidence": "documented",
  "source": "EU-2023-1545",
  "where": "docs/sources/EU-2023-1545-fragrance-allergen-labelling.md:26",
  "quote": "Linalyl Acetate 115-95-7",
  "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": "Linalyl acetate, C12H20O2, is the ester the house’s lavender essay credits with fine lavender’s refined, slightly sweet quality. Its identity is PubChem’s; its place in lavender oil is the trade’s convention here.",
  "body": [
   "No share and no ratio to linalool is given: no analysis of the oil is filed."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "refined",
   "descriptor": "refined"
  },
  {
   "as_used": "slightly sweet",
   "descriptor": "sweet"
  }
 ]
}