Isobutyl cinnamate - ≥99% , CAS No.122-67-8

CAS: 122-67-8 Cat. No.: I101456 Molecular Weight: 204.26 EC Number: 204-564-0

GRADE & PURITY ≥99%

Synonyms

DTXCID0027646 | UNII-4NCI0MR7KP | AI3-02384 | IQZUZPKOFSOVET-CMDGGOBGSA-N | Isobutyl cinnamate, >=98% | Q27260243 | 2-methylpropyl (2E)-3-phenylprop-2-enoate | AKOS025310762 | FEMA No. 2193 | Isobutyl 3-phenylacrylate | 2-Methylpropyl 3-phenyl-2-propenoat

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXCID0027646 | UNII-4NCI0MR7KP | AI3-02384 | IQZUZPKOFSOVET-CMDGGOBGSA-N | Isobutyl cinnamate, >=98% | Q27260243 | 2-methylpropyl (2E)-3-phenylprop-2-enoate | AKOS025310762 | FEMA No. 2193 | Isobutyl 3-phenylacrylate | 2-Methylpropyl 3-phenyl-2-propenoat

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488191467
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191467
• Canonical Smiles: CC(C)COC(=O)C=CC1=CC=CC=C1
• IUPAC Name: 2-methylpropyl (E)-3-phenylprop-2-enoate
• InChIKey: IQZUZPKOFSOVET-CMDGGOBGSA-N
• INCHI: 1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
• Isomeric SMILES: CC(C)COC(=O)/C=C/C1=CC=CC=C1
• WGK Germany: 2
• RTECS: GD9550000
• Molecular Weight: 204.26
• Reaxy-Rn: 2442477
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2442477&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)

Athelia rolfsii (768 Activities)

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

Brassica rapa subsp. chinensis (182 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

• Refractive Index: 1.54
• Flash Point(°F): 113 °C
• Flash Point(°C): 113°C
• Boil Point(°C): 287°C
• Molecular Weight: 204.260 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• 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: 213.000
• 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. Yixin Yang, Peige Qin, Xiaoting Zhang, Jiahua Niu, Shufang Tian, Minghua Lu, Jinhua Zhu, Zongwei Cai.  (2017)  Layer-by-layer fabrication of g-C3N4 coating for headspace solid-phase microextraction of food additives followed by gas chromatography-flame ionization detection.  Analytical Methods,  10  (3): (322-329).  [PMID:] [10.1039/C7AY02515G]