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Musk ketone

Musk ketone is a nitro musk, an odorant made in the laboratory rather than taken from nature.

A review dates its accidental discovery to 1894. Its identity is PubChem’s.

Turn it in 3D

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
Musk ketone
documented

Musk ketone

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

confidence A

CAS
81-14-1
documented

81-14-1

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

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

confidence A

PubChem CID
6669
documented

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

confidence A

Formula
C14H18N2O5
documented

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

confidence A

Molecular weight
294.3
documented

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

g/mol, as PubChem states it

confidence A

IUPAC name
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
documented

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

confidence A

SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
documented

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

confidence A

InChIKey
WXCMHFPAUCOJIG-UHFFFAOYSA-N
documented

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

confidence A

Odour threshold
withheld: not on record
withheld

no odour-threshold source in the repository

Descriptors
musky
perfumery convention

Typically, musk odorants are sweet, waxy, and “animalic”, bringing warmth and erogenous mystery to a perfume

KLE-1 · Kleoff M, Kiler P, Heretsch P · read 2026-09-30

the family word: the review describes musk odorants in general, not this molecule

confidence B

Volatility class
not on record
not on record

no volatility class on record for musk ketone (the simulator’s data has no entry)

Regulation
not on record
not on record

no Regulation record names it

3D structure
PubChem computed 3D conformer · 39 atoms, 39 bonds
modeled

PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinit · read 2026-09-30

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

confidence A

Occurs in
    In history

    Sources

    1. PUBCHEM-6669 · PubChem Compound Summary for CID 6669, Musk ketone (1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone). 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/81-14-1/cids/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/6669/property/MolecularFormula,MolecularWeight,IUPACName,Title,SMILES,InChIKey/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/6669/synonyms/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/6669/SDF?record_type=3d. pubchem.ncbi.nlm.nih.gov/compound/6669 · read 2026-09-30 · PubChem data are provided by NCBI (public-domain data; cite PubChem); the computed conformer is PubChem-generated. The raw responses are filed as fetched (the house’s records; the house’s review log the house’s records).
    2. ISO-2 · Stepanyuk A, Kirschning A. Synthetic terpenoids in the world of fragrances: Iso E Super® is the showcase. Beilstein J Org Chem. 2019;15:2590–2602. doi.org/10.3762/bjoc.15.252 · read 2026-09-30 · CC BY 4.0
    3. KLE-1 · Kleoff M, Kiler P, Heretsch P. Synthesis of odorants in flow and their applications in perfumery. Beilstein J Org Chem. 2022;18:754–768. doi.org/10.3762/bjoc.18.76 · read 2026-09-30 · CC BY 4.0

    These records are published under CC BY 4.0.

    this record as data: /data/molecule/musk-ketone.json · version 1 · updated 2026-09-30 · confidence A