Methyl 4-acetoxybenzoate

Details

• Internal ID: 2bf98664-1864-40a5-b172-fd1d2fb46ac3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: methyl 4-acetyloxybenzoate
• SMILES (Canonical): CC(=O)OC1=CC=C(C=C1)C(=O)OC
• SMILES (Isomeric): CC(=O)OC1=CC=C(C=C1)C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3
• InChI Key: PGJQPLVEUVHSFQ-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.70

Synonyms

• 24262-66-6
• methyl 4-acetyloxybenzoate
• 4-Acetoxybenzoic Acid Methyl Ester
• Methyl-4-acetoxybenzoate
• 4-acetoxy-benzoic acid methyl ester
• Methyl p-acetoxybenzoate
• Methyl 4-(acetyloxy)benzoate
• METHYL4-ACETOXYBENZOATE
• ACMC-1CKGD
• AC1LB8WY
• ZINC00389745
• Benzoic acid, 4-(acetyloxy)-, methyl ester
• bmse010008
• methyl 4-(acetoxy)benzoate
• 4-acetyl-2-methyl-benzoate
• Benzoic acid, p-hydroxy-, methyl ester, acetate
• SCHEMBL4647885
• Methyl 4-(acetyloxy)benzoate #
• CHEBI:86900
• DTXSID70342085
• p-(Methoxycarbonyl)phenyl acetate
• PGJQPLVEUVHSFQ-UHFFFAOYSA-N
• ZAA26266
• MFCD00017517
• AKOS002951117
• A1227
• CS-0315018
• FT-0617391
• PARA-ACETOXYBENZOIC ACID METHYL ESTER
• D88397
• A817180
• Q27159284
• InChI=1/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H

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
CHEMBL4208	P20618	Proteasome component C5	92.21%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.49%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.27%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.21%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.10%	98.95%
CHEMBL2535	P11166	Glucose transporter	80.11%	98.75%

Plants that contains it

• Phoenix dactylifera

Cross-Links

• PubChem: 578495
• LOTUS: LTS0095349
• wikiData: Q27159284