2-Ethylhexyl trans-4-methoxycinnamate - ≥98% , CAS No.83834-59-7

CAS: 83834-59-7 Cat. No.: E113481 Molecular Weight: 290.4 EC Number: 629-661-9

GRADE & PURITY ≥98%

Synonyms

Heliopan New | Surf Bay Lip Balm | Anti AgingStar | Foundation | Tetramethylene Blue | UNII-4Y5P7MUD51 | (E)-Octyl methoxycinnamate | (R)-1,2-Dithiolane-3-valeric Acid | 2-Ethylhexyl p-methoxycinnamate | Flormar BB BB01 Fair | Long Last Makeup 05 | (E)-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Heliopan New | Surf Bay Lip Balm | Anti AgingStar | Foundation | Tetramethylene Blue | UNII-4Y5P7MUD51 | (E)-Octyl methoxycinnamate | (R)-1, 2-Dithiolane-3-valeric Acid | 2-Ethylhexyl p-methoxycinnamate | Flormar BB BB01 Fair | Long Last Makeup 05 | (E)-2-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195405
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195405
• Canonical Smiles: CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC
• IUPAC Name: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
• InChIKey: YBGZDTIWKVFICR-JLHYYAGUSA-N
• INCHI: 1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
• Isomeric SMILES: CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC
• Molecular Weight: 290.4
• Reaxy-Rn: 5946632
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5946632&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 Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Hydrocarbon derivative - 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)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.545
• Flash Point(°F): 113℃
• Flash Point(°C): 113℃
• Boil Point(°C): 198-200°C
• Molecular Weight: 290.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 290.188 Da
• Monoisotopic Mass: 290.188 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 304.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Chuntao Xu, Xuemin Zeng, Zujin Yang, Hongbing Ji.  (2021)  Sunscreen Enhancement of Octyl Methoxycinnamate Microcapsules by Using Two Biopolymers as Wall Materials.  Polymers,  13  (6): (866).  [PMID:33799764] [10.3390/polym13060866]

2. Yijie Zhou, Yong Qian, Jingyu Wang, Xueqing Qiu, Hongbo Zeng.  (2020)  Bioinspired Lignin-Polydopamine Nanocapsules with Strong Bioadhesion for Long-Acting and High-Performance Natural Sunscreens.  BIOMACROMOLECULES,      [PMID:32662631] [10.1021/acs.biomac.0c00696]