Benzyl cinnamate - ≥98% , CAS No.103-41-3

CAS: 103-41-3 Cat. No.: B101380 Molecular Weight: 238.28 Beilstein Registry Number: 2051339 EC Number: 203-109-3

GRADE & PURITY ≥98%

Synonyms

3-phenyl-2-propenoic acid, phenylmethyl ester | NCGC00166124-02 | Benzyl 3-phenylpropenoate | 2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (2E)- | BENZYL CINNAMATE [MART.] | BENZYL CINNAMATE, (E)- | Benzyl cinnamate, >=98% | Benzylester kyseliny skori

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-phenyl-2-propenoic acid, phenylmethyl ester | NCGC00166124-02 | Benzyl 3-phenylpropenoate | 2-Propenoic acid, 3-phenyl-, phenylmethyl ester, (2E)- | BENZYL CINNAMATE [MART.] | BENZYL CINNAMATE, (E)- | Benzyl cinnamate, >=98% | Benzylester kyseliny skori

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195194
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195194
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
• IUPAC Name: benzyl (E)-3-phenylprop-2-enoate
• InChIKey: NGHOLYJTSCBCGC-VAWYXSNFSA-N
• INCHI: 1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)/C=C/C2=CC=CC=C2
• WGK Germany: 2
• RTECS: GD8400000
• Molecular Weight: 238.28
• Beilstein: 2051339
• Reaxy-Rn: 2051338
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051338&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: Benzyloxycarbonyls 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 - Benzyloxycarbonyl - Styrene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - 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(Human)

PANC-1 (6144 Activities)

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HUVEC (11049 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

Associated Targets(non-human)

Agtr1 Type-1A angiotensin II receptor (520 Activities)

Discover Target: Agtr1

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

17HSDcl 17-beta-hydroxysteroid-dehydrogenase (43 Activities)

Discover Target: 17HSDcl

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Plasmodium falciparum (966862 Activities)

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Dermatophagoides pteronyssinus (58 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Flash Point(°F): 356 °F
• Flash Point(°C): 180 °C
• Boil Point(°C): 195-200°C
• Melt Point(°C): 34-37°C
• Molecular Weight: 238.280 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 238.099 Da
• Monoisotopic Mass: 238.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 271.000
• 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]

2. Rui Xiao, Xiaoting Zhang, Xiaona Zhang, Jiahua Niu, Minghua Lu, Xiuhua Liu, Zongwei Cai.  (2017)  Analysis of flavors and fragrances by HPLC with Fe3O4@GO magnetic nanocomposite as the adsorbent.  TALANTA,      [PMID:28213232] [10.1016/j.talanta.2017.01.065]