Cinnamyl butyrate

Details

• Internal ID: c6245c37-c92f-45c2-a5a9-34cef4b56aae
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: [(E)-3-phenylprop-2-enyl] butanoate
• SMILES (Canonical): CCCC(=O)OCC=CC1=CC=CC=C1
• SMILES (Isomeric): CCCC(=O)OC/C=C/C1=CC=CC=C1
• InChI: InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
• InChI Key: YZYPQKZWNXANRB-UXBLZVDNSA-N
• Popularity: 17 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: 3.10

Synonyms

• 103-61-7
• Butanoic acid, 3-phenyl-2-propenyl ester
• Cinnamyl butanoate
• Phenylpropenyl n-butyrate
• butanoic acid 3-phenyl-2-propenyl ester
• BUTYRIC ACID, CINNAMYL ESTER
• Cinnamyl n-butyrate
• 3-Phenylallyl butyrate
• 78761-39-4
• trans-Cinnamyl butyrate
• FEMA No. 2296
• [(E)-3-phenylprop-2-enyl] butanoate
• Butynoic acid, 3-phenyl-2-propenyl ester
• 3-Phenyl-2-propen-1-yl butanoate
• Cinnamyl butyrate [FCC]
• NSC 30528
• NSC-30528
• Cinnamyl butyrate [FHFI]
• TKZ9V37P1G
• Butanoic acid, 3-phenyl-2-propen-1-yl ester
• 3-Phenyl-2-propenyl butanoate
• 3-Phenyl-2-propen-1-yl butyrate
• Butanoic acid, (2E)-3-phenyl-2-propenyl ester
• Cinnamylbutyrate
• EINECS 203-128-7
• UNII-TKZ9V37P1G
• BRN 3200585
• AI3-02461
• WLN: 3VO2U1R
• SCHEMBL356660
• CHEBI:195938
• YZYPQKZWNXANRB-UXBLZVDNSA-N
• DTXSID901313849
• NSC30528
• MFCD00027135
• (2E)-3-Phenyl-2-propenyl butyrate #
• trans-Cinnamyl butyrate, >=96%, FCC
• (2E)-3-phenylprop-2-en-1-yl butanoate
• AS-64094
• 3-PHENYLPROP-2-EN-1-YL BUTANOATE
• trans-Cinnamyl butyrate, analytical standard
• CS-0440073
• butanoic acid 3-phenyl-prop-2-en-1-yl ester
• Q27290010

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
CHEMBL221	P23219	Cyclooxygenase-1	94.39%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.49%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.19%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.01%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.03%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.65%	94.73%

Plants that contains it

• Solanum habrochaites

Cross-Links

• PubChem: 5355254
• LOTUS: LTS0091308
• wikiData: Q27290010