Isobutyl 3-phenylpropionate

Details

• Internal ID: fe4d4614-b662-431d-b4b8-ad78dbc7dd06
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-methylpropyl 3-phenylpropanoate
• InChI: InChI=1S/C13H18O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
• InChI Key: NIKMBMUTZWKICN-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70

Synonyms

• Benzenepropanoic acid, 2-methylpropyl ester
• 28048-94-4
• EINECS 248-798-1
• Isobutyl 3-phenylpropanoate #
• SCHEMBL3185725
• Isobutyl-.beta.-phenylpropionate
• DTXSID70182327
• NIKMBMUTZWKICN-UHFFFAOYSA-N
• 3-Phenylpropionic acid, 2-methylpropyl ester

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
CHEMBL2581	P07339	Cathepsin D	97.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.27%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.18%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.64%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.41%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.25%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.27%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.05%	100.00%

Plants that contains it

• Baccharis dracunculifolia

Cross-Links

• PubChem: 119801
• LOTUS: LTS0096079
• wikiData: Q83052991