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β-damascenone

β-Damascenone is a C13 ketone that forms when carotenoids break down, and one of the key compounds of rose oil. It is present in traces.

Its odour threshold, measured in water, is 0.006 micrograms per kilogram: a few parts per trillion. The figure the site once gave, two parts per trillion, is an older measurement from a compilation that does not state its method; the value shown is the one with its method on record. The structure drawn here is PubChem’s computed conformer: a model, not a measured structure.

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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
β-damascenone
documented

beta-Damascenone

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

confidence A

CAS
23696-85-7
documented

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

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

confidence A

PubChem CID
5366074
documented

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

confidence A

Formula
C13H18O
documented

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

confidence A

Molecular weight
190.28
documented

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

g/mol, as PubChem states it

confidence A

IUPAC name
(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
documented

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

confidence A

SMILES
C/C=C/C(=O)C1=C(C=CCC1(C)C)C
documented

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

confidence A

InChIKey
POIARNZEYGURDG-FNORWQNLSA-N
documented

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

confidence A

Odour threshold
0.006 µg/kg in water (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)
measured

OT-1 · Kreissl J, Mall V, Steinhaus P, Steinhaus M · read 2026-09-30

about six parts per trillion by mass. The Leibniz-LSB@TUM database lists the (E)-isomer (CAS 23726-93-4; this record’s PubChem CID is the (E)-isomer). The figure the site once gave, 2 parts per trillion (0.002 ppb in water), is Buttery et al.’s as compiled in OT-4, which does not state the method; the “0.3 ppb” once given is Ambroxan’s figure in the same compilation, and the “0.000009 µg/m³” (in air) has no source (the database’s air values for β-damascenone are 0.002–0.004 ng/L, Blank et al. 1992). (the open-questions list).

confidence A

Descriptors
rose, fruity, jammy
house interpretation

the house’s own reading, labelled as such

the house’s own odour words on the page’s MOLS entry; no descriptor source is filed

where the site says it: the page’s own data (a script, not a section)

confidence C

Volatility class
not on record
not on record

the simulator’s data (modeled) has no entry for β-damascenone

Regulation
documented

IFRA-077: each record above quotes its entry.

3D structure
PubChem computed 3D conformer · 32 atoms, 32 bonds
modeled

PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · 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
In teaching accords

Films and plates

  • S5 · the rose dive: from the field into one bloom, down to one molecule · film
    the rose (its bloom only): Lassi Kaukonen, "Red rose", CC BY 4.0, credited on /credits

Claims register

Every sentence and number the site states about this record, with its status after the 2026-09-27 review.

  • verified · CAS 23696-85-7
    documented · register row 1

    PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

    the CAS is among the PubChem synonyms of CID 5366074 (the site’s molecule data cas_status)

    where the site says it: /materials, “Rosa damascena”

    confidence A

  • verified · which the nose notices at vanishingly small amounts (was: detectable at concentrations as low as 2 parts per trillion. A single molecule in a swimming pool of water.)
    measured · register row 1311

    OT-1 · Kreissl J, Mall V, Steinhaus P, Steinhaus M · read 2026-09-30

    the open-questions list: the source given was the PubChem identity page, which has no odour-threshold field; softened by the house’s review (row 2306); the comparative "one of the lowest measured" is itself unsourced until a primary threshold source is filed. the house’s review (2026-09-30): the value is now on record (Molecule beta-damascenone threshold, 0.006 µg/kg in water, OT-1); the comparison “one of the lowest measured” is still not sourced as a comparison (the copy pass, a review report). the house’s review (2026-09-30, the copy pass): the ranking dropped; the value (0.006 µg/kg in water, OT-1) is printed from the Molecule record on the same line

    where the site says it: /materials, “Calabrian Bergamot”

    confidence A

  • verified · Odour threshold: 0.006 µg/kg in water (was: Detection threshold 2 parts per trillion)
    measured · register row 1312

    OT-1 · Kreissl J, Mall V, Steinhaus P, Steinhaus M · read 2026-09-30

    the open-questions list, the house’s review (2026-09-30): the page line reads the record through its entity marker (beta-damascenone, threshold), so it now shows the filed value, 0.006 µg/kg in water (OT-1, Leibniz-LSB@TUM Odorant Database; Tatsu et al. 2020), in place of “One of the lowest measured”. The old “2 parts per trillion” is traced to a compilation that states no method (OT-4) and is not restored.

    where the site says it: /materials, “Rosa damascena”

    confidence A

  • verified · which the nose notices at vanishingly small amounts (was: detectable at concentrations as low as 2 parts per trillion. A single molecule in a swimming pool of water. The human nose, correctly understood, is the most sensitive analytical instrument ever produced.)
    measured · register row 2306

    OT-1 · Kreissl J, Mall V, Steinhaus P, Steinhaus M · read 2026-09-30

    the open-questions list wording (as row 1311); the nose-as-instrument superlative softened. the house’s review (2026-09-30): the value is now on record (Molecule beta-damascenone threshold, 0.006 µg/kg in water, OT-1); the comparison “one of the lowest measured” is still not sourced as a comparison (the copy pass, a review report). the house’s review (2026-09-30, the copy pass): the ranking “one of the lowest odour thresholds measured” is dropped (not sourced as a comparison); the page prints the record’s value after this sentence through <!--entity:beta-damascenone:threshold--> (0.006 µg/kg in water, OT-1)

    where the site says it: /materials, “Calabrian Bergamot”

    confidence A

  • verified · Odour threshold: 0.006 µg/kg in water (was: Detection threshold: 2 parts per trillion)
    measured · register row 2307

    OT-1 · Kreissl J, Mall V, Steinhaus P, Steinhaus M · read 2026-09-30

    the open-questions list, the house’s review (2026-09-30): the page line reads the record through its entity marker (beta-damascenone, threshold), so it now shows the filed value, 0.006 µg/kg in water (OT-1, Leibniz-LSB@TUM Odorant Database; Tatsu et al. 2020), in place of “One of the lowest measured”. The old “2 parts per trillion” is traced to a compilation that states no method (OT-4) and is not restored.

    where the site says it: /materials, “Rosa damascena”

    confidence A

  • verified · C₁₃H₁₈O
    documented · register row 66

    PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohex · read 2026-09-27

    the register’s claim column labels it "Formula C₁₃H₁₈O"; the register’s status column says "unverifiable" (the 2026-09-27 sweep had no formula source); PubChem gives MolecularFormula C13H18O for CID 5366074 (the site’s molecule data), so the record is verified

    where the site says it: /materials, “Rosa damascena”

    confidence A

Sources

  1. PUBCHEM-5366074 · PubChem Compound Summary for CID 5366074, beta-Damascenone ((E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-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/5366074 · 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. S5 · Huang FC, Horváth G, Molnár P, Turcsi E, Deli J, Schrader J, Sandmann G, Schmidt H, Schwab W. Substrate promiscuity of RdCCD1, a carotenoid cleavage oxygenase from Rosa damascena. Phytochemistry 2009;70:457–464. DOI 10.1016/j.phytochem.2009.01.020. PMID 19264332. doi.org/10.1016/j.phytochem.2009.01.020 · read 2026-09-27
  3. OT-1 · Kreissl J, Mall V, Steinhaus P, Steinhaus M. Leibniz-LSB@TUM Odorant Database, Version 1.2. Leibniz Institute for Food Systems Biology at the Technical University of Munich: Freising, Germany, 2022. www.leibniz-lsb.de/en/databases/leibniz-lsbtum-o… · read 2026-09-30 · free of charge; scientific use encouraged with full acknowledgement; systematic download or reproduction needs written permission (its copyright page, read 2026-09-30): single values are cited with their references, the responses are not filed
  4. OT-4 · Leffingwell & Associates. Odor Detection Thresholds & References: “Odor & Flavor Detection Thresholds in Water (In Parts per Billion)”, with its reference list. Web page (created 1999). www.leffingwell.com/odorthre.htm · read 2026-09-30
  5. IFRA-077 · International Fragrance Association (IFRA). IFRA Standard: Rose ketones, Amendment 49 (2020). Geneva: IFRA Standards Library. d3t14p1xronwr0.cloudfront.net/docs/standards/IFR… · read 2026-09-30 · published by IFRA; no reuse licence stated; quoted

These records are published under CC BY 4.0.

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