{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "benzyl-acetate",
 "type": "Molecule",
 "version": 1,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-8785",
  "JAS-2"
 ],
 "name": {
  "value": "Benzyl acetate",
  "evidence": "documented",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.property.json:11",
  "quote": "Benzyl acetate",
  "confidence": "A"
 },
 "cas": {
  "value": "140-11-4",
  "evidence": "documented",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.synonyms.json:8",
  "quote": "140-11-4",
  "confidence": "A",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 8785,
  "evidence": "documented",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C9H10O2",
  "evidence": "documented",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 150.17,
  "evidence": "documented",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "benzyl acetate",
  "evidence": "documented",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.property.json:10",
  "confidence": "A"
 },
 "smiles": {
  "value": "CC(=O)OCC1=CC=CC=C1",
  "evidence": "documented",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "QUKGYYKBILRGFE-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.property.json:9",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0000225100000001",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-8785",
  "where": "reports/plan-steps/step7/pubchem/cid-8785.3d.sdf:114",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     1.5574,
     0.0001,
     -0.3281
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     3.4346,
     -0.0001,
     1.0184
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     -0.709,
     -0.0002,
     0.3928
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     0.7197,
     -0.0002,
     0.8212
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -1.377,
     1.2079,
     0.1924
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -1.3771,
     -1.2082,
     0.1922
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -2.713,
     1.2081,
     -0.2084
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -2.7132,
     -1.2079,
     -0.2088
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -3.381,
     0.0003,
     -0.4091
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     2.9026,
     0.0002,
     -0.0835
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     3.6559,
     0.0001,
     -1.3791
    ]
   },
   {
    "i": 12,
    "el": "H",
    "xyz": [
     0.9304,
     0.8849,
     1.4348
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     0.9306,
     -0.8856,
     1.4344
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     -0.8669,
     2.1556,
     0.3432
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -0.8673,
     -2.1561,
     0.3428
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -3.233,
     2.1487,
     -0.365
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -3.2334,
     -2.1483,
     -0.3656
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     -4.4211,
     0.0004,
     -0.7215
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     3.4095,
     0.8983,
     -1.9509
    ]
   },
   {
    "i": 20,
    "el": "H",
    "xyz": [
     3.4111,
     -0.8993,
     -1.9498
    ]
   },
   {
    "i": 21,
    "el": "H",
    "xyz": [
     4.7303,
     0.0012,
     -1.1742
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 4,
    "order": 1
   },
   {
    "a": 1,
    "b": 10,
    "order": 1
   },
   {
    "a": 2,
    "b": 10,
    "order": 2
   },
   {
    "a": 3,
    "b": 4,
    "order": 1
   },
   {
    "a": 3,
    "b": 5,
    "order": 2
   },
   {
    "a": 3,
    "b": 6,
    "order": 1
   },
   {
    "a": 4,
    "b": 12,
    "order": 1
   },
   {
    "a": 4,
    "b": 13,
    "order": 1
   },
   {
    "a": 5,
    "b": 7,
    "order": 1
   },
   {
    "a": 5,
    "b": 14,
    "order": 1
   },
   {
    "a": 6,
    "b": 8,
    "order": 2
   },
   {
    "a": 6,
    "b": 15,
    "order": 1
   },
   {
    "a": 7,
    "b": 9,
    "order": 2
   },
   {
    "a": 7,
    "b": 16,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 1
   },
   {
    "a": 8,
    "b": 17,
    "order": 1
   },
   {
    "a": 9,
    "b": 18,
    "order": 1
   },
   {
    "a": 10,
    "b": 11,
    "order": 1
   },
   {
    "a": 11,
    "b": 19,
    "order": 1
   },
   {
    "a": 11,
    "b": 20,
    "order": 1
   },
   {
    "a": 11,
    "b": 21,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "jasmine"
  ],
  "evidence": "documented",
  "source": "JAS-2",
  "where": "docs/sources/JAS-2-yassen-2026-jasminum-volatiles.md:18",
  "quote": "Benzyl acetate was the primary benzenoid ester, which exhibits a distinct jasmine aroma",
  "confidence": "A",
  "note": "the study: \"exhibits a distinct jasmine aroma\""
 },
 "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": [
  {
   "material": "jasmine-absolute",
   "share": {
    "value": null,
    "evidence": null,
    "source": null,
    "where": null,
    "confidence": null,
    "note": "single commercial samples only; no share is shown"
   },
   "evidence": "documented",
   "source": "JAS-2",
   "where": "docs/sources/JAS-2-yassen-2026-jasminum-volatiles.md:15",
   "quote": "Benzyl acetate was the main volatile constituent in purchased J. grandiflorum concrete and absolute",
   "confidence": "A",
   "note": "the main volatile constituent of the purchased J. grandiflorum concrete and absolute the study analysed"
  }
 ],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no volatility class on record for benzyl acetate (data/1b/volatility.json has no entry)"
 },
 "regulation": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no Regulation record names it"
 },
 "media": [],
 "links": {
  "explorer": "/science#mol-explorer",
  "material": "/material/jasmine-absolute"
 },
 "copy": {
  "lede": "Benzyl acetate, an ester with a distinct jasmine aroma, is the main volatile constituent of the jasmine absolute a recent study analysed.",
  "body": [
   "No share is given: the study’s figures are single samples. Its identity is PubChem’s."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "jasmine",
   "descriptor": "jasmine"
  }
 ]
}