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.

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The record

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Name

α-irone

documented

alpha-Irone

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone ((E)-4-(2,5,6,6-tetramethylcyclohex- · 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 ((E)-4-(2,5,6,6-tetramethylcyclohex- · read 2026-09-27

confidence A

PubChem CID

5371002

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone ((E)-4-(2,5,6,6-tetramethylcyclohex- · read 2026-09-27

confidence A

Formula

C14H22O

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone ((E)-4-(2,5,6,6-tetramethylcyclohex- · read 2026-09-27

confidence A

Molecular weight

206.32

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone ((E)-4-(2,5,6,6-tetramethylcyclohex- · 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 ((E)-4-(2,5,6,6-tetramethylcyclohex- · 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 ((E)-4-(2,5,6,6-tetramethylcyclohex- · read 2026-09-27

confidence A

InChIKey

JZQOJFLIJNRDHK-CMDGGOBGSA-N

documented

PUBCHEM-5371002 · PubChem Compound Summary for CID 5371002, alpha-Irone ((E)-4-(2,5,6,6-tetramethylcyclohex- · 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 I · 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 simulator’s data (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 ((E)-4-(2,5,6,6-tetramethylcyclohex- · read 2026-09-27

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

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 site’s molecule data. pubchem.ncbi.nlm.nih.gov/compound/5371002 · read 2026-09-27 · PubChem data are provided by NCBI; the computed conformer is PubChem-generated. No file from PubChem is stored besides the derived JSON (PUBCHEM-108242, "Licence / reuse", written for CID 108242 and read as PubChem’s general terms; the terms for this CID were not re-read).
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 (open access, MDPI, as the article states); short quotes only, the text is not filed

These records are published under CC BY 4.0.

this record as data: /data/molecule/alpha-irone.json · version 3 · updated 2026-09-30 · confidence A