{
 "license": "https://creativecommons.org/licenses/by/4.0/",
 "id": "vanillin",
 "type": "Molecule",
 "version": 3,
 "updated": "2026-09-30",
 "station": 4,
 "confidence": "A",
 "sources": [
  "PUBCHEM-1183",
  "GC-5",
  "GC-6",
  "OT-1",
  "EU-2023-1545"
 ],
 "notes": "Identity from data/p2/science/molecules.json (lane L, PubChem, 2026-09-27). In the green pod vanillin is bound as glucovanillin (docs/sources/GC-5-cuan-escobar-2025-vanilla-curing.md:31); glucovanillin is not recorded as a molecule (the page does not name it).",
 "name": {
  "value": "vanillin",
  "evidence": "documented",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4183",
  "quote": "Vanillin",
  "confidence": "A"
 },
 "cas": {
  "value": "121-33-5",
  "evidence": "documented",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4189",
  "quote": "verified: the CAS is among the CID's PubChem synonyms",
  "confidence": "A"
 },
 "pubchem_cid": {
  "value": 1183,
  "evidence": "documented",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4182",
  "confidence": "A"
 },
 "formula": {
  "value": "C8H8O3",
  "evidence": "documented",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4184",
  "confidence": "A"
 },
 "molecular_weight": {
  "value": 152.15,
  "evidence": "documented",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4185",
  "confidence": "A",
  "note": "g/mol, as PubChem states it"
 },
 "iupac_name": {
  "value": "4-hydroxy-3-methoxybenzaldehyde",
  "evidence": "documented",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4186",
  "confidence": "A"
 },
 "smiles": {
  "value": "COC1=C(C=CC(=C1)C=O)O",
  "evidence": "documented",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4187",
  "confidence": "A"
 },
 "inchikey": {
  "value": "MWOOGOJBHIARFG-UHFFFAOYSA-N",
  "evidence": "documented",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4188",
  "confidence": "A"
 },
 "conformer": {
  "kind": "PubChem computed 3D conformer",
  "conformer_id": "0000049F00000006",
  "units": "angstrom",
  "evidence": "modeled",
  "source": "PUBCHEM-1183",
  "where": "data/p2/science/molecules.json:4193",
  "note": "PubChem’s computed 3D conformer: a model, drawn schematically, not an experimental structure (data/p2/science/molecules.json note)",
  "atoms": [
   {
    "i": 1,
    "el": "O",
    "xyz": [
     2.2627,
     -0.987,
     0
    ]
   },
   {
    "i": 2,
    "el": "O",
    "xyz": [
     2.3372,
     1.7917,
     0.0004
    ]
   },
   {
    "i": 3,
    "el": "O",
    "xyz": [
     -3.6702,
     -0.303,
     0.0004
    ]
   },
   {
    "i": 4,
    "el": "C",
    "xyz": [
     1.1085,
     -0.2634,
     -0.0001
    ]
   },
   {
    "i": 5,
    "el": "C",
    "xyz": [
     -1.3066,
     -0.1985,
     -0.0002
    ]
   },
   {
    "i": 6,
    "el": "C",
    "xyz": [
     -0.1177,
     -0.9281,
     -0.0001
    ]
   },
   {
    "i": 7,
    "el": "C",
    "xyz": [
     1.146,
     1.1309,
     -0.0002
    ]
   },
   {
    "i": 8,
    "el": "C",
    "xyz": [
     -1.269,
     1.1959,
     -0.0002
    ]
   },
   {
    "i": 9,
    "el": "C",
    "xyz": [
     -0.0428,
     1.8606,
     -0.0001
    ]
   },
   {
    "i": 10,
    "el": "C",
    "xyz": [
     -2.5853,
     -0.8912,
     -0.0001
    ]
   },
   {
    "i": 11,
    "el": "C",
    "xyz": [
     2.1371,
     -2.4077,
     0.0001
    ]
   },
   {
    "i": 12,
    "el": "H",
    "xyz": [
     -0.2062,
     -2.0095,
     0
    ]
   },
   {
    "i": 13,
    "el": "H",
    "xyz": [
     -2.1826,
     1.7848,
     -0.0002
    ]
   },
   {
    "i": 14,
    "el": "H",
    "xyz": [
     -0.0279,
     2.9473,
     0
    ]
   },
   {
    "i": 15,
    "el": "H",
    "xyz": [
     -2.553,
     -1.994,
     -0.0004
    ]
   },
   {
    "i": 16,
    "el": "H",
    "xyz": [
     1.6477,
     -2.7702,
     -0.9105
    ]
   },
   {
    "i": 17,
    "el": "H",
    "xyz": [
     1.6479,
     -2.7701,
     0.9106
    ]
   },
   {
    "i": 18,
    "el": "H",
    "xyz": [
     3.1516,
     -2.8203,
     0
    ]
   },
   {
    "i": 19,
    "el": "H",
    "xyz": [
     2.1681,
     2.7496,
     0.0005
    ]
   }
  ],
  "bonds": [
   {
    "a": 1,
    "b": 4,
    "order": 1
   },
   {
    "a": 1,
    "b": 11,
    "order": 1
   },
   {
    "a": 2,
    "b": 7,
    "order": 1
   },
   {
    "a": 2,
    "b": 19,
    "order": 1
   },
   {
    "a": 3,
    "b": 10,
    "order": 2
   },
   {
    "a": 4,
    "b": 6,
    "order": 1
   },
   {
    "a": 4,
    "b": 7,
    "order": 2
   },
   {
    "a": 5,
    "b": 6,
    "order": 2
   },
   {
    "a": 5,
    "b": 8,
    "order": 1
   },
   {
    "a": 5,
    "b": 10,
    "order": 1
   },
   {
    "a": 6,
    "b": 12,
    "order": 1
   },
   {
    "a": 7,
    "b": 9,
    "order": 1
   },
   {
    "a": 8,
    "b": 9,
    "order": 2
   },
   {
    "a": 8,
    "b": 13,
    "order": 1
   },
   {
    "a": 9,
    "b": 14,
    "order": 1
   },
   {
    "a": 10,
    "b": 15,
    "order": 1
   },
   {
    "a": 11,
    "b": 16,
    "order": 1
   },
   {
    "a": 11,
    "b": 17,
    "order": 1
   },
   {
    "a": 11,
    "b": 18,
    "order": 1
   }
  ]
 },
 "descriptors": {
  "value": [
   "vanilla-like",
   "sweet"
  ],
  "evidence": "documented",
  "source": "OT-1",
  "where": "docs/sources/OT-1-leibniz-lsb-odorant-database.md:40",
  "quote": "4-hydroxy-3-methoxybenzaldehyde (vanillin) | CAS 121-33-5 | Odor quality: vanilla-like, sweet",
  "confidence": "A"
 },
 "threshold": {
  "value": 53,
  "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:42",
  "date": "2008",
  "confidence": "A",
  "note": "the retronasal threshold in the same study is 210 µg/kg (OT-1)"
 },
 "occurrence": [
  {
   "material": "cured-vanilla-pods",
   "share": {
    "value": null,
    "evidence": null,
    "source": null,
    "where": null,
    "confidence": null,
    "note": "no share on record"
   },
   "evidence": "documented",
   "source": "GC-6",
   "where": "docs/sources/GC-6-de-oliveira-2022-vanilla.md:28",
   "quote": "In exceptional-quality vanilla pods, vanillin crystals can be observed in the form of small white needles (called, in French, givre) (Figure 2).",
   "note": "the crystals (givre) on exceptional cured pods",
   "confidence": "B"
  }
 ],
 "volatility_class": {
  "value": "base",
  "evidence": "modeled",
  "source": null,
  "where": "data/1b/volatility.json:58",
  "confidence": "C",
  "note": "lane F’s act_rule from the simulator’s own half-life, a site constant: data/1b/volatility.json says its values “were chosen for the simulator and are not measurements”; the simulator assigns no act"
 },
 "regulation": {
  "value": [
   "eu-2023-1545"
  ],
  "evidence": "documented",
  "source": "EU-2023-1545",
  "where": "docs/sources/EU-2023-1545-fragrance-allergen-labelling.md:38",
  "quote": "346 4-Hydroxy-3-methoxybenz-aldehyde (*4) Vanillin 121-33-5",
  "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/cured-vanilla-pods",
  "explorer": "/science#mol-explorer",
  "card": "/materials#naturals",
  "essay": "/materials#origin-vanilla"
 },
 "copy": {
  "lede": "Vanillin, C8H8O3, is the molecule the house’s vanilla essay names as the pod’s principal one. Its identity is PubChem’s.",
  "body": [
   "In the green pod it is bound as glucovanillin; curing frees it, and on the best cured pods it can crystallise as fine white needles. No share is given: no measured figure is filed."
  ]
 },
 "descriptor_links": [
  {
   "as_used": "vanilla-like",
   "descriptor": "vanilla"
  },
  {
   "as_used": "sweet",
   "descriptor": "sweet"
  }
 ]
}