Allyl Cinnamate - ≥99% , CAS No.1866-31-5

CAS: 1866-31-5 Cat. No.: A135568 Molecular Weight: 188.23 Beilstein Registry Number: 9(2)387 EC Number: 217-477-8

GRADE & PURITY ≥99%

Synonyms

BAA86631 | N8149Z51V9 | 2-Propen-1-yl 3-phenyl-2-propenoate | Allyl cinnamate, United States Pharmacopeia (USP) Reference Standard | CHEBI:191535 | MFCD00026105 | DTXSID301021113 | InChI=1/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BAA86631 | N8149Z51V9 | 2-Propen-1-yl 3-phenyl-2-propenoate | Allyl cinnamate, United States Pharmacopeia (USP) Reference Standard | CHEBI:191535 | MFCD00026105 | DTXSID301021113 | InChI=1/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H, 1, 10H2/b9-8 |

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488190922
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190922
• Canonical Smiles: C=CCOC(=O)C=CC1=CC=CC=C1
• IUPAC Name: prop-2-enyl (E)-3-phenylprop-2-enoate
• InChIKey: KCMITHMNVLRGJU-CMDGGOBGSA-N
• INCHI: 1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8+
• Isomeric SMILES: C=CCOC(=O)/C=C/C1=CC=CC=C1
• RTECS: GD8050000
• Molecular Weight: 188.23
• Beilstein: 9(2)387
• Reaxy-Rn: 3197721
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3197721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Styrenes Fatty acid esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Styrene - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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

Associated Targets(non-human)

Acyrthosiphon pisum (40 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 156°C(lit.)
• Flash Point(°C): 156°C(lit.)
• Molecular Weight: 188.220 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 188.084 Da
• Monoisotopic Mass: 188.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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