The recordsAll molecules

Station 4 of 13 · Molecule · the record

Butylphenyl methylpropional (p-BMHCA, Lilial)

Butylphenyl methylpropional, better known by a trade name, is an aroma chemical described as sweet and lily-like.

It was prohibited in EU cosmetic products from 1 March 2022, as a substance classified toxic for reproduction; IFRA’s Standard restricts it and prohibits it in lipsticks and oral care. 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
butylphenyl methylpropional (p-BMHCA, Lilial)
documented

83 2-(4-tert-Butylbenzyl)propionaldehyde Butylphenyl methylpropional 80-54-6

EU-2009-1223 · Regulation (EC) No 1223/2009 of the European Parliament and of the Council of 30 November · read 2026-09-30

the name EU law uses (INCI), with IFRA’s abbreviation; PubChem’s title for CID 228987 is "Lilial", a trade name (ENE-1: "trade name Lilial or Lysmeral")

confidence A

CAS
80-54-6
documented

80-54-6

PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) · read 2026-09-30

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

confidence A

PubChem CID
228987
documented

PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) · read 2026-09-30

confidence A

Formula
C14H20O
documented

PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) · read 2026-09-30

confidence A

Molecular weight
204.31
documented

PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) · read 2026-09-30

g/mol, as PubChem states it

confidence A

IUPAC name
3-(4-tert-butylphenyl)-2-methylpropanal
documented

PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) · read 2026-09-30

confidence A

SMILES
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
documented

PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) · read 2026-09-30

confidence A

InChIKey
SDQFDHOLCGWZPU-UHFFFAOYSA-N
documented

PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) · read 2026-09-30

confidence A

Odour threshold
withheld: not on record
withheld

no odour-threshold source in the repository

Descriptors
sweet, lily like
documented

3-(4-(tert-Butyl)phenyl)-2-methylpropanal, trade name Lilial or Lysmeral, is an aroma chemical with a sweet lily like odor.

ENE-1 · Fan XY, et al · read 2026-09-30

confidence A

Volatility class
not on record
not on record

no volatility class on record for p bmhca (the simulator’s data has no entry)

Regulation
documented

IFRA-015, EU-2009-1223, EU-2021-1902: each record above quotes its entry.

3D structure
PubChem computed 3D conformer · 35 atoms, 35 bonds
modeled

PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal) · 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 teaching accords
    In history

    Sources

    1. PUBCHEM-228987 · PubChem Compound Summary for CID 228987, Lilial (3-(4-tert-butylphenyl)-2-methylpropanal). 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/80-54-6/cids/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/228987/property/MolecularFormula,MolecularWeight,IUPACName,Title,SMILES,InChIKey/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/228987/synonyms/JSON · https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/228987/SDF?record_type=3d. pubchem.ncbi.nlm.nih.gov/compound/228987 · 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. IFRA-015 · International Fragrance Association (IFRA). IFRA Standard: p-tert-Butyl-α-methylhydrocinnamic aldehyde (p-BMHCA), 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
    3. EU-2009-1223 · Regulation (EC) No 1223/2009 of the European Parliament and of the Council of 30 November 2009 on cosmetic products (recast). OJ L 342, 22.12.2009, p. 59. eur-lex.europa.eu/eli/reg/2009/1223/oj · read 2026-09-30 · EU legislation; reuse terms not re-read (UNVERIFIED); quoted
    4. EU-2021-1902 · Commission Regulation (EU) 2021/1902 of 29 October 2021 amending Annexes II, III and V to Regulation (EC) No 1223/2009 (CMR substances). OJ L 387, 3.11.2021, p. 120. eur-lex.europa.eu/eli/reg/2021/1902/oj · read 2026-09-30 · EU legislation; reuse terms not re-read (UNVERIFIED); quoted
    5. ENE-1 · Fan XY, et al. Applications of Ene-Reductases in the Synthesis of Flavors and Fragrances. J Agric Food Chem. 2024;72(33):18305–18320. doi.org/10.1021/acs.jafc.4c02897 · read 2026-09-30 · CC BY-NC-ND 4.0

    These records are published under CC BY 4.0.

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