Cinnamyl Isovalerate - ≥97% , CAS No.140-27-2

CAS: 140-27-2 Cat. No.: C153317 Molecular Weight: 218.3 Beilstein Registry Number: 6(2)527 EC Number: 205-407-9

GRADE & PURITY ≥97%

Synonyms

3-Phenylallyl isovalerate | [(E)-3-phenylprop-2-enyl] 3-methylbutanoate | 3-Methylbutanoic acid 3-phenyl-2-propenyl ester | starbld0009579 | AKOS037646563 | Cinnamyl 3-methylbutanoate | E78812 | MFCD00048351 | 3-phenylprop-2-en-1-yl 3-methylbutanoate | 3-

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Phenylallyl isovalerate | [(E)-3-phenylprop-2-enyl] 3-methylbutanoate | 3-Methylbutanoic acid 3-phenyl-2-propenyl ester | starbld0009579 | AKOS037646563 | Cinnamyl 3-methylbutanoate | E78812 | MFCD00048351 | 3-phenylprop-2-en-1-yl 3-methylbutanoate | 3-

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195410
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195410
• Canonical Smiles: CC(C)CC(=O)OCC=CC1=CC=CC=C1
• IUPAC Name: [(E)-3-phenylprop-2-enyl] 3-methylbutanoate
• InChIKey: FOCMOGKCPPTERB-RMKNXTFCSA-N
• INCHI: 1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+
• Isomeric SMILES: CC(C)CC(=O)OC/C=C/C1=CC=CC=C1
• RTECS: EK7902515
• Molecular Weight: 218.3
• Beilstein: 6(2)527
• Reaxy-Rn: 3201227
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3201227&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

Associated Targets(non-human)

rhinovirus A39 (46 Activities)

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

rhinovirus B14 (1052 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Refractive Index: 1.52
• Molecular Weight: 218.290 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 218.131 Da
• Monoisotopic Mass: 218.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 225.000
• 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