{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "phenylethyl-alcohol",
 "type": "Molecule",
 "version": 4,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "B",
 "sources": [
  "PUBCHEM-6054",
  "GC-1",
  "GC-2",
  "S4",
  "S11",
  "OT-1"
 ],
 "notes": "identity (CAS, CID, formula, weight, IUPAC name, SMILES, InChIKey, conformer) fetched from PubChem PUG REST by Lane 10 on 2026-09-30 (BLOCKED 18); raw responses in reports/plan-steps/step7/pubchem/. PubChem’s title is 2-phenylethanol; the name field keeps GC-1’s wording.",
 "name": {
  "value": "2-phenylethyl alcohol (phenylethyl alcohol, PEA)",
  "evidence": "documented",
  "source": "GC-1",
  "where": "docs/sources/GC-1-cevikbas-2024-rose-absolute.md:3",
  "confidence": "A",
  "quote": "Exploring rose absolute and phenylethyl alcohol"
 },
 "cas": {
  "value": "60-12-8",
  "evidence": "documented",
  "source": "PUBCHEM-6054",
  "where": "reports/plan-steps/step7/pubchem/cid-6054.synonyms.json:9",
  "confidence": "A",
  "quote": "60-12-8",
  "note": "among the CID’s PubChem synonyms, and PubChem resolves it back to this CID"
 },
 "pubchem_cid": {
  "value": 6054,
  "evidence": "documented",
  "source": "PUBCHEM-6054",
  "where": "reports/plan-steps/step7/pubchem/cid-6054.property.json:5",
  "confidence": "A"
 },
 "formula": {
  "value": "C8H10O",
  "evidence": "documented",
  "source": "PUBCHEM-6054",
  "where": "reports/plan-steps/step7/pubchem/cid-6054.property.json:6",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 122.16,
  "evidence": "documented",
  "source": "PUBCHEM-6054",
  "where": "reports/plan-steps/step7/pubchem/cid-6054.property.json:7",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "2-phenylethanol",
  "evidence": "documented",
  "source": "PUBCHEM-6054",
  "where": "reports/plan-steps/step7/pubchem/cid-6054.property.json:11",
  "confidence": "A"
 },
 "smiles": {
  "value": "C1=CC=C(C=C1)CCO",
  "evidence": "documented",
  "source": "PUBCHEM-6054",
  "where": "reports/plan-steps/step7/pubchem/cid-6054.property.json:8",
  "confidence": "A"
 },
 "inchikey": {
  "value": "WRMNZCZEMHIOCP-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-6054",
  "where": "reports/plan-steps/step7/pubchem/cid-6054.property.json:10",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "000017A600000002",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-6054",
  "where": "reports/plan-steps/step7/pubchem/cid-6054.3d.sdf:108",
  "note": "PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     2.5403,
     0.9305,
     -0.7926
    ]
   },
   {
    "i": 2,
    "el": "C",
    "xyz": [
     1.5906,
     -0.568,
     0.8439
    ]
   },
   {
    "i": 3,
    "el": "C",
    "xyz": [
     0.189,
     -0.2714,
     0.429
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     2.5995,
     -0.4006,
     -0.2962
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -0.3119,
     1.0257,
     0.5414
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -0.621,
     -1.2908,
     -0.0716
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     -1.6225,
     1.3035,
     0.1533
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -1.9317,
     -1.013,
     -0.4598
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -2.4323,
     0.2841,
     -0.3474
    ]
   },
   {
    "i": 10,
    "el": "H",
    "xyz": [
     1.6576,
     -1.5876,
     1.2429
    ]
   },
   {
    "i": 11,
    "el": "H",
    "xyz": [
     1.8653,
     0.0978,
     1.6724
    ]
   },
   {
    "i": 12,
    "el": "H",
    "xyz": [
     2.3758,
     -1.0805,
     -1.1245
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     3.6175,
     -0.6024,
     0.0511
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     0.307,
     1.8297,
     0.931
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -0.242,
     -2.305,
     -0.1658
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     -2.0126,
     2.3133,
     0.2409
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     -2.5623,
     -1.8064,
     -0.8502
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     -3.4528,
     0.5003,
     -0.6497
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     2.7737,
     1.5262,
     -0.0602
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 4,
    "order": 1
   },
   {
    "a": 1,
    "b": 19,
    "order": 1
   },
   {
    "a": 2,
    "b": 3,
    "order": 1
   },
   {
    "a": 2,
    "b": 4,
    "order": 1
   },
   {
    "a": 2,
    "b": 10,
    "order": 1
   },
   {
    "a": 2,
    "b": 11,
    "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
   }
  ]
 },
 "descriptors": {
  "value": [
   "floral",
   "honey-like"
  ],
  "evidence": "documented",
  "source": "OT-1",
  "where": "docs/sources/OT-1-leibniz-lsb-odorant-database.md:30",
  "quote": "2-phenylethanol | CAS 60-12-8 | Odor quality: floral, honey-like",
  "confidence": "A"
 },
 "threshold": {
  "value": 140,
  "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:32",
  "date": "2008",
  "confidence": "A",
  "note": "the retronasal threshold in the same study is 390 µg/kg (OT-1); an older compiled value, 750–1100 ppb in water (OT-4), states no method"
 },
 "occurrence": [
  {
   "material": "rose-absolute",
   "evidence": "measured",
   "source": "GC-1",
   "where": "docs/sources/GC-1-cevikbas-2024-rose-absolute.md:11",
   "quote": "rose absolute and its primary component, phenylethyl alcohol",
   "note": "GC-2 agrees: \"the main constituent of rose absolute\" (one sample)",
   "confidence": "A"
  },
  {
   "material": "rose-otto",
   "evidence": "documented",
   "source": "S4",
   "where": "docs/sources/S4-xiao-2017-rose-oil-odorants.md:11",
   "quote": "phenyl ethyl alcohol",
   "confidence": "A"
  }
 ],
 "volatility_class": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "data/1b/volatility.json has no entry"
 },
 "regulation": {
  "value": null,
  "evidence": null,
  "source": null,
  "where": null,
  "confidence": null,
  "note": "no Regulation record yet"
 },
 "media": [],
 "links": {
  "material": "/material/rose-absolute",
  "explorer": "/science#mol-explorer"
 },
 "copy": {
  "lede": "Phenylethyl alcohol, C8H10O (PubChem’s 2-phenylethanol), is the largest constituent of the rose absolutes that have been profiled, and one of the odorants of rose oil.",
  "body": [
   "Its identity is PubChem’s, CID 6054. No share is given: the one figure in the sources is a single sample’s. Its odour threshold in water is 140 micrograms per kilogram, as measured by a food-chemistry institute’s panel."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "floral",
   "descriptor": "floral"
  },
  {
   "as_used": "honey-like",
   "descriptor": "honey"
  }
 ]
}