1-Hexen-3-yl acetate

Details

• Internal ID: cbf731ff-e47f-4e0f-aa60-c7adc32fd6c5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: hex-1-en-3-yl acetate
• SMILES (Canonical): CCCC(C=C)OC(=O)C
• SMILES (Isomeric): CCCC(C=C)OC(=O)C
• InChI: InChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3
• InChI Key: XCAHGFCKEWDQJK-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.20 g/mol
• Exact Mass: 142.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.00

Synonyms

• 35926-04-6
• hex-1-en-3-yl acetate
• 1-Hexen-3-ol, acetate
• 1-Hexen-3-ol, 3-acetate
• 1-Propylallyl acetate
• 1-HEXEN-3-OL ACETATE
• EINECS 252-794-5
• cis-hexen-3-ylacetat
• hex-1-en-3-yl ethanoate
• SCHEMBL2850328
• DTXSID60885638
• XCAHGFCKEWDQJK-UHFFFAOYSA-N
• acetic acid hex-1-en-3-yl ester
• AKOS006274302
• FT-0691070
• A842465
• 1,2-Pyrrolidinedicarboxylicacid, 4-oxo-, 1-(1,1-dimethylethyl) ester, (2S)-

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.13%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.12%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.91%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.03%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.95%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.53%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.03%	89.34%

Plants that contains it

• Agastache rugosa

Cross-Links

• PubChem: 118262
• LOTUS: LTS0142586
• wikiData: Q82864287