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Station 4 of 13 · Molecule · the record

Linalyl acetate

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.

No share and no ratio to linalool is given: no analysis of the oil is filed.

Read the essay · The material

In your room

A model you can turn here or place in your room with a phone. Nothing is fetched until you ask; nothing is stored or sent. Everything you can place in a room.

An engraved drawing of the linalyl acetate model: hatched atoms joined by ruled bonds, the hydrogens left out.

molecule

The linalyl acetate molecule

A computed 3D conformer , modeled, not a photograph of a molecule. PubChem CID 8294.

To place it in your room, open this page on an iPhone or iPad (AR Quick Look) or an Android phone (Google Scene Viewer). The files below open in any 3D viewer.

PubChem’s computed 3D conformer of linalyl acetate (CID 8294, conformer 0000206600000009): the shape a computer model gives the molecule, not an experimental structure and not a picture of a real molecule. Ball and stick: 12 carbon, 2 oxygen; the 20 hydrogen atoms are left out for clarity. The balls are drawn smaller than the atoms’ real reach; a double bond is two sticks, side by side.

In the room
scaled so that one ångström is 4 cm (about 400 million times life size): 21.8 cm tall, 37.7 cm across
Atoms
12 carbon, 2 oxygen · 13 bonds between them
Colours
carbon: ink sepia-2; oxygen: rose highlight; bonds: brass. Colour is a convention here and never carries the meaning alone: the letters on the drawing and this list say which atom is which.
Source
PubChem, CID 8294 (National Center for Biotechnology Information), its computed 3D conformer as filed on this record
Licence
PubChem’s data are public (NCBI); the model and its drawing were made for this site from those coordinates

The files GLB 22 KB · USDZ 50 KB · the drawing (SVG) 5 KB

The record

Each field carries its evidence: open a chip for the source, the quoted words and the confidence. A field with nothing behind it says so and stays empty.

Name
linalyl acetate
documented

Linalyl Acetate

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

confidence A

CAS
115-95-7
documented

115-95-7

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

among the CID’s PubChem synonyms, and PubChem resolves it back to this CID

confidence A

PubChem CID
8294
documented

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

confidence A

Formula
C12H20O2
documented

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

confidence A

Molecular weight
196.29
documented

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

g/mol, as PubChem states it

confidence A

IUPAC name
3,7-dimethylocta-1,6-dien-3-yl acetate
documented

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

confidence A

SMILES
CC(=CCCC(C)(C=C)OC(=O)C)C
documented

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

confidence A

InChIKey
UWKAYLJWKGQEPM-UHFFFAOYSA-N
documented

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

confidence A

Odour threshold
110.9 ng/L in air (GC-olfactometry odour threshold in air against (E)-dec-2-enal as internal standard; the geometric mean of eight trained assessors)
measured

OT-2 · Elsharif et al. (2015). Structure-odor relationships of linalool, linalyl acetate and their corresponding oxygenated derivatives · read 2026-09-30

the group value (geometric mean); the eight assessors ranged from 12.7 to 407 ng/L

confidence A

Descriptors
refined, slightly sweet
house interpretation

the house’s own reading, labelled as such

the house essay’s words for the ester in fine lavender; no descriptor source is filed

where the site says it: /materials, “Lavandula angustifolia”

confidence C

Volatility class
not on record
not on record

the house’s volatility table (modeled) has no entry for linalyl acetate

Regulation
documented

EU-2023-1545: each record above quotes its entry.

3D structure
PubChem computed 3D conformer · 34 atoms, 33 bonds
modeled

PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate · read 2026-09-30

PubChem’s computed 3D conformer (the 3D SDF record): a model, drawn schematically, not an experimental structure

confidence A

Wikidata
Q188314
documented

P662 PubChem CID: 8294

WD-1 · Wikidata (Wikimedia Foundation) · read 2026-09-30

the item states PubChem CID 8294 (P662) and the record’s InChIKey (P235); found by the statement search haswbstatement:P662=8294

confidence A

Odeuropa
EOKG concept
documented

{"concept":"http://data.odeuropa.eu/vocabulary/flavornet/odorants/166","relation":"owl:sameAs","via":"Q188314","label":"linalyl acetate","scheme":"http://data.odeuropa.eu/vocabulary/flavornet/odorants/"}

ODEUROPA-1 · Lisena, P., Ehrhart, T., Troncy, R · read 2026-09-30

the EOKG concept “linalyl acetate” states owl:sameAs Q188314 and the record’s CAS (wdt:P231)

confidence A

Occurs in
  • bergamot essential oil (olio essenziale di bergamotto)
    documented · no share

    named by a review of bergamot oil (the house’s review); its range is not shown. In lavender oil the link is still the trade’s convention, recorded on materials/lavender-essential-oil

    confidence B

In teaching accords

Sources

  1. PUBCHEM-8294 · PubChem Compound Summary for CID 8294, Linalyl Acetate (3,7-dimethylocta-1,6-dien-3-yl acetate). National Center for Biotechnology Information (NCBI), U.S. National Library of Medicine; live database, read 2026-09-30 through the PUG REST endpoints (no account): https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/linalyl%20acetate/cids/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/8294/property/MolecularFormula,MolecularWeight,IUPACName,Title,CanonicalSMILES,SMILES,InChIKey/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/8294/synonyms/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/8294/SDF?record_type=3d; the CAS checked back by https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/115-95-7/cids/JSON. pubchem.ncbi.nlm.nih.gov/compound/8294 · read 2026-09-30 · public domain (US government work, NCBI/NLM); acknowledgement requested , cite PubChem
  2. OT-2 · Elsharif SA, Banerjee A, Buettner A. Structure-odor relationships of linalool, linalyl acetate and their corresponding oxygenated derivatives. Frontiers in Chemistry 2015;3:57. DOI 10.3389/fchem.2015.00057. PMID 26501053. PMCID PMC4594031. doi.org/10.3389/fchem.2015.00057 · read 2026-09-30 · CC BY (version not recorded)
  3. WD-1 · Wikidata (Wikimedia Foundation): the items named on each record (each statement read with its references), read 2026-09-30. www.wikidata.org · read 2026-09-30 · CC0 1.0
  4. ODEUROPA-1 · Lisena, P., Ehrhart, T., Troncy, R. European Olfactory Knowledge Graph (EOKG), Odeuropa project. Zenodo, 2024. doi:10.5281/zenodo.10709703. SPARQL endpoint https://data.odeuropa.eu/repositories/odeuropa, read 2026-09-30. doi.org/10.5281/zenodo.10709703 · read 2026-09-30 · CC BY 4.0

Our text and structure are CC BY 4.0; quoted source text stays under its owners’ terms.

this record as data: /data/molecule/linalyl-acetate.json · version 6 · updated 2026-10-01 · confidence A