Cinnamyl isobutyrate

Details

• Internal ID: 05218b74-b535-4e66-91a5-c6cc9341e941
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: [(E)-3-phenylprop-2-enyl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC=CC1=CC=CC=C1
• SMILES (Isomeric): CC(C)C(=O)OC/C=C/C1=CC=CC=C1
• InChI: InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+
• InChI Key: KLKQSZIWHVEARN-RMKNXTFCSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30

Synonyms

• 103-59-3
• ISOBUTYRIC ACID, CINNAMYL ESTER
• 3-phenylprop-2-en-1-yl 2-methylpropanoate
• FEMA No. 2297
• Cinnamylisobutyrate
• NSC 46133
• NSC-46133
• Cinnamyl isobutyrate [FCC]
• 2-Methyl-propanoic acid, 3-phenyl-2-propenyl ester
• Cinnamyl isobutyrate [FHFI]
• Propanoic acid, 2-methyl-, 3-phenyl-2-propenyl ester
• C286CMK03D
• Cinnamyl 2-methylpropanoate
• 3-Phenyl-2-propen-1-yl 2-methylpropanoate
• 3-Phenyl-2-propen-1-yl isobutyrate
• 110682-09-2
• EINECS 203-126-6
• DTXSID6047608
• BRN 3130772
• Propanoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester
• UNII-C286CMK03D
• AI3-24262
• cinnamyl iso-butyrate
• [(E)-3-phenylprop-2-enyl] 2-methylpropanoate
• SCHEMBL827613
• DTXCID4027608
• CHEBI:195937
• KLKQSZIWHVEARN-RMKNXTFCSA-N
• NSC46133
• Tox21_302702
• MFCD00048316
• AKOS024437456
• Cinnamyl isobutyrate, analytical standard
• NCGC00256924-01
• AS-57396
• CAS-103-59-3
• Cinnamyl isobutyrate, >=97%, FCC, FG
• Propanoic acid, 3-phenyl-2-propenyl ester
• (2E)-3-Phenyl-2-propenyl 2-methylpropanoate #
• Q27275092

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.01%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.68%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.81%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.99%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.85%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	86.22%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.33%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.72%	94.62%
CHEMBL5028	O14672	ADAM10	81.39%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.31%	100.00%

Plants that contains it

• Solanum habrochaites

Cross-Links

• PubChem: 5355851
• LOTUS: LTS0216817
• wikiData: Q27275092