Cinnamyl acetate - 10mM in DMSO , CAS No.103-54-8

CAS: 103-54-8 Cat. No.: C420427 Molecular Weight: 176.21 EC Number: 203-121-9

GRADE & PURITY 10mM in DMSO

Synonyms

NSC46109 | NSC-46109 | PhCH=CHCH2OAc | (E)-Cinnamyl acetate | BRN 2046000 | (2E)-3-phenylprop-2-en-1-yl acetate | 3-Phenyl-2-propen-1-ol acetate | Cinnamyl acetate [FHFI] | 3-Phenylallyl acetate | EINECS 203-121-9 | AKOS015891351 | CCG-266405 | CHEBI:1560

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Cinnamyl acetate is a fragrance ingredient. Palladium catalyzed allylic alkylation of cinnamyl acetate using sodium diethyl 2-methylmalonate and novel ferrocenyl Schiff base has been investigated.

Specifications

Synonyms

NSC46109 | NSC-46109 | PhCH=CHCH2OAc | (E)-Cinnamyl acetate | BRN 2046000 | (2E)-3-phenylprop-2-en-1-yl acetate | 3-Phenyl-2-propen-1-ol acetate | Cinnamyl acetate [FHFI] | 3-Phenylallyl acetate | EINECS 203-121-9 | AKOS015891351 | CCG-266405 | CHEBI:1560

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(=O)OCC=CC1=CC=CC=C1
• IUPAC Name: [(E)-3-phenylprop-2-enyl] acetate
• InChIKey: WJSDHUCWMSHDCR-VMPITWQZSA-N
• INCHI: 1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+
• Isomeric SMILES: CC(=O)OC/C=C/C1=CC=CC=C1
• WGK Germany: 1
• RTECS: GE2275000
• Molecular Weight: 176.21
• Reaxy-Rn: 2046000
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046000&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Refractive Index: 1.54-1.543
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 118°C
• Boil Point(°C): 265°C
• Molecular Weight: 176.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 176.084 Da
• Monoisotopic Mass: 176.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Ting Li, Xi Zhao, Xueli Cao.  (2023)  Volatile Metabolome and Aroma Differences of Six Cultivars of Prunus mume Blossoms.  Plants-Basel,  12  (2): (308).  [PMID:36679020] [10.3390/plants12020308]

2. Changyue Deng, Tao Sheng, Hui Zhu, Yujie Wu, Sanxu Shi, Yibin Zhou.  (2025)  Large-ring cyclodextrins for efficient encapsulation of diverse aroma molecules: Exploring mechanism of inclusion complex formation and stabilization.  FOOD CHEMISTRY,      [PMID:40974646] [10.1016/j.foodchem.2025.146441]

3. Hongyu Chen, Ronggang Jiang, Huimin An, Hao Xu, Xingchang Ou, Kuofei Wang, Yuan Chen, Youcang Jiang, Shi Li, Jianan Huang, Zhonghua Liu.  (2026)  Characterization of key odor-active volatiles in jasmine green tea by sensomics and chemometrics.  Food Chemistry-X,      [PMID:41799623] [10.1016/j.fochx.2026.103695]