2,4-Hexadienal

Details

• Internal ID: e4c2e7a4-09c3-487b-97be-face748f85af
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: (2E,4E)-hexa-2,4-dienal
• SMILES (Canonical): CC=CC=CC=O
• SMILES (Isomeric): C/C=C/C=C/C=O
• InChI: InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
• InChI Key: BATOPAZDIZEVQF-MQQKCMAXSA-N
• Popularity: 266 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O
• Molecular Weight: 96.13 g/mol
• Exact Mass: 96.057514874 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.20

Synonyms

• 142-83-6
• Hexa-2,4-dienal
• Sorbaldehyde
• Sorbic aldehyde
• trans,trans-2,4-Hexadienal
• (E,E)-2,4-hexadienal
• (2E,4E)-hexa-2,4-dienal
• 2,4-Hexadienal, (2E,4E)-
• 80466-34-8
• Hexadienal
• 2,4-Hexadienal, (E,E)-
• (2E,4E)-2,4-Hexadienal
• 2-Propyleneacrolein
• 3-Propyleneacrolein
• FEMA No. 3429
• 1,3-Pentadiene-1-carboxaldehyde
• trans, trans-2,4-hexadienal
• trans,trans-Hexa-2,4-dienal
• CCRIS 4030
• 2,4-Hexadienal, trans,trans-
• (E,E)-2,4-Hexadien-1-al
• HSDB 7239
• EINECS 205-564-3
• BRN 1698401
• UNII-878K4I6N7T
• AI3-31142
• CCRIS 5124
• DTXSID2025391
• CHEBI:82334
• trans,trans-2,4-Hexadien-1-al
• 878K4I6N7T
• NSC 16184
• NSC 68096
• 2,4-Hexadienal (mixture of isomers)
• 73506-81-7
• 4-01-00-03545 (Beilstein Handbook Reference)
• 2,4-Hexadienal (89% trans,trans-, 11% cis,trans-)
• (2E,4E)-Hexadienal
• 2,4-(e-e)-hexadienal
• (E,E)-hexa-2,4-dienal
• Sorbaldehido
• (E)-2,(E)-4-Hexadienal
• NSC-16184
• NSC-68096
• MFCD00007004
• 2-Propylene acrolein
• e,e-2,4-hexadienal
• trans-2,4-hexadienal
• t,t-2,4-Hexadienal
• (2E,4E) hexadienal
• 2,4-Hexadien-1-al
• hexadienal (2e,4e-)
• trans,trans-4-Hexadienal
• (2E)-2,4-Hexadienal
• hexa - 2,4 - dienal
• 2,4-(E,E)-Hexadienal
• (2e,4z)-2,4-hexadienal
• (E, E)-2,4-Hexadienal
• trans-2, trans-4-Hexadienal
• DTXCID205391
• (E, E )-hexa-2,4-dienal
• (2E, 4E)-2,4-Hexadienal
• 2,4-Hexadienal, (E, E)-
• CHEMBL1576086
• Hexa-2,4-dienal, (E,E)-
• 2,4-HEXADIENAL [HSDB]
• (2E,4E)-2,4-Hexadienal #
• n-Hex-2,4-dienal, trans,trans-
• 2,4-Hexadien-1-al, (E,E)-
• 2,4-Hexadienal, (2E, 4E)-
• trans,trans-2,4-Hexadienal, 95%
• Tox21_200834
• LMFA06000006
• LS-840
• AKOS015915466
• HY-W068035
• trans,trans-2,4-Hexadienal, >=95%
• NCGC00090786-01
• NCGC00090786-02
• NCGC00090786-03
• NCGC00258388-01
• CAS-142-83-6
• LS-74880
• 2,4-Hexadienal, predominantly trans,trans
• TRANS,TRANS-2,4-HEXADIENAL [FHFI]
• CS-0067535
• H0581
• C19249
• D90909
• EN300-113666
• trans,trans-2,4-Hexadienal, analytical standard
• A807974
• A929664
• J-007704
• Q27155883
• 2,4-HEXADIENAL (2,4-DECADIENAL (25152-84-5))

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	25118.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.95%	95.56%

Plants that contains it

• Capsella bursa-pastoris
• Chaenomeles sinensis
• Cullen corylifolium
• Elsholtzia ciliata
• Medicago sativa
• Mosla chinensis
• Perilla frutescens
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 637564
• NPASS: NPC144407
• ChEMBL: CHEMBL1576086
• LOTUS: LTS0089108
• wikiData: Q27155883