Cinnamyl acetate - ≥97% , CAS No.103-54-8

CAS: 103-54-8 Cat. No.: C111357 Summenformel: C₁₁H₁₂O₂ Molekulargewicht: 176.21 EG-Nummer: 203-121-9

GRADE & PURITY ≥97%

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

Room temperature

Shipped In

Normal

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504763400

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763400

Kanonisches Lächeln

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+

Isomere SMILES

CC(=O)OC/C=C/C1=CC=CC=C1

WGK Deutschland

1

RTECS

GE2275000

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.54-1.543
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 118°C
• Siedepunkt (°C): 265°C
• Molekulargewicht: 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