Cinnamyl Butyrate - ≥96%(GC) , CAS No.103-61-7

CAS: 103-61-7 Cat. No.: C153316 Molecular Weight: 204.27 Beilstein Registry Number: 6(2)527 EC Number: 203-128-7

GRADE & PURITY ≥96%(GC)

Synonyms

CHEBI:195938 | WLN: 3VO2U1R | butanoic acid 3-phenyl-2-propenyl ester | Butanoic acid, 3-phenyl-2-propen-1-yl ester | DTXSID901313849 | MFCD00027135 | 3-Phenylallyl butyrate | Cinnamyl butyrate [FHFI] | UNII-TKZ9V37P1G | AS-64094 | NSC30528 | NSC-30528 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CHEBI:195938 | WLN: 3VO2U1R | butanoic acid 3-phenyl-2-propenyl ester | Butanoic acid, 3-phenyl-2-propen-1-yl ester | DTXSID901313849 | MFCD00027135 | 3-Phenylallyl butyrate | Cinnamyl butyrate [FHFI] | UNII-TKZ9V37P1G | AS-64094 | NSC30528 | NSC-30528 |

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 488195406
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195406
• Canonical Smiles: CCCC(=O)OCC=CC1=CC=CC=C1
• IUPAC Name: [(E)-3-phenylprop-2-enyl] butanoate
• InChIKey: YZYPQKZWNXANRB-UXBLZVDNSA-N
• 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+
• Isomeric SMILES: CCCC(=O)OC/C=C/C1=CC=CC=C1
• RTECS: ES8815000
• Molecular Weight: 204.27
• Beilstein: 6(2)527
• Reaxy-Rn: 3200585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3200585&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: Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Fatty acid ester - Fatty acyl - 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: 1.53
• Boil Point(°C): 300°C
• Molecular Weight: 204.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 204.115 Da
• Monoisotopic Mass: 204.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 203.000
• 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. Nan He, Chunxiao Zhang, Kaiyang Hou, Hongxiao Yu, Donghai Zhang, Mengying Chen, Kaiqiang Zhang, Xu Wang.  (2023)  A comprehensive study on flavor/cyclodextrin inclusion complexes.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2023.132613]