α-irone

The irones are not in the fresh rhizome: they form over years of ageing, as the iridals in the dried rhizome break down by oxidation. The review calls the cis-α and cis-γ isomers the compounds responsible for the violet-like scent.

Read the essay · The card · 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.

molecule

The α-irone molecule

A computed 3D conformer , modeled, not a photograph of a molecule. PubChem CID 5371002.

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 α-irone (CID 5371002, conformer 0051F47A00000002): the shape a computer model gives the molecule, not an experimental structure and not a picture of a real molecule. Ball and stick: 14 carbon, 1 oxygen; the 22 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): 23.1 cm tall, 33.6 cm across

Atoms

14 carbon, 1 oxygen · 15 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 5371002 (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 52 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

α-irone

documented

alpha-Irone

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

confidence A

CAS

79-69-6

documented

verified: the CAS is among the CID's PubChem synonyms

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

confidence A

PubChem CID

5371002

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

confidence A

Formula

C14H22O

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

confidence A

Molecular weight

206.32

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

g/mol, as PubChem states it

confidence A

IUPAC name

(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

confidence A

SMILES

CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

confidence A

InChIKey

JZQOJFLIJNRDHK-CMDGGOBGSA-N

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

confidence A

Odour threshold

withheld: not on record

withheld

no odour-threshold measurement with its method is filed: the Leibniz-LSB@TUM Odorant Database (OT-1) has no entry for α-irone, and no open-access primary study was found (the house’s review, 2026-09-30)

Descriptors

violet-like

documented

The orris resinoid is obtained by benzene extraction or using petroleum ether from comminuted dried rhizomes; cis-γ-irone and cis-α-irone are the compounds responsible for the violet-like scent [162].

GC-4 · Crișan (2025). The Genus Iris Tourn. ex L.: Updates on Botany, Cultivation, Novel Niches and Impactful Applications · read 2026-09-30

GC-4: cis-γ-irone and cis-α-irone are “the compounds responsible for the violet-like scent”

confidence B

Volatility class

not on record

not on record

the house’s volatility table (modeled) has no entry for alpha irone

Regulation

not on record

not on record

no Regulation record yet

3D structure

PubChem computed 3D conformer · 37 atoms, 37 bonds

modeled

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone · read 2026-09-27

PubChem’s computed 3D conformer: a model, drawn schematically, not an experimental structure (the house’s molecules data note)

confidence A

Wikidata

Q27108610

documented

P662 PubChem CID: 5371002

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

the item states PubChem CID 5371002 (P662) and the record’s InChIKey (P235); found by the statement search haswbstatement:P662=5371002

confidence A

Odeuropa

EOKG concept

documented

{"concept":"http://data.odeuropa.eu/vocabulary/dravnieks/odorants/88","relation":"owl:sameAs","via":"Q27108610","label":"Irone: alpha-lrone","scheme":"http://data.odeuropa.eu/vocabulary/dravnieks/odorants/"}

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

the EOKG concept “Irone: alpha-lrone” states owl:sameAs Q27108610 and the record’s CAS (wdt:P231)

confidence A

Occurs in

• orris butter (orris essential oil, also called orris concrete)
  documented · no share

  α-irone (cis and trans) in an I. pallida rhizome oil; irones form during the ageing, by oxidative degradation of iridals (GC-4)

  confidence B

Sources

1. PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone ((E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one). National Center for Biotechnology Information (NCBI), U.S. National Library of Medicine; live database, read 2026-09-27 through the PUG REST endpoints listed in the house’s molecules data. pubchem.ncbi.nlm.nih.gov/compound/5371002 · read 2026-09-27 · public domain (US government work, NCBI/NLM); acknowledgement requested , cite PubChem
2. GC-4 · Crișan I. The Genus Iris Tourn. ex L.: Updates on Botany, Cultivation, Novel Niches and Impactful Applications. Plants (Basel) 2025;14(18):2870. DOI 10.3390/plants14182870. PMID 41012022. PMCID PMC12473546. doi.org/10.3390/plants14182870 · read 2026-09-30 · CC BY 4.0
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/alpha-irone.json · version 5 · updated 2026-10-01 · confidence A