CAS 83834-59-7 2-Ethylhexyl trans-4-methoxycinnamate

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2-Ethylhexyl trans-4-methoxycinnamate

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Catalog Number

ACM83834597-3

CAS Number

83834-59-7

Product Name

2-Ethylhexyl trans-4-methoxycinnamate

Structure

Category

Plastic Additives

Synonyms

2-Ethylhexyl trans -4-methoxycinnamate

Description

2-Ethylhexyl trans-4-methoxycinnamate is a cinnamate ester which can be synthesized by using 4-methoxybenzaldehyde. It is majorly used as a UV filter/light absorber in the personal care products such as sunscreens.

IUPAC Name

2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate

Molecular Weight

290.40

Molecular Formula

CH3OC6H4CH=CHCO2CH2CH(C2H5)(CH2)3CH3

Canonical SMILES

CCCCC(CC)COC(=O)\C=C\c1ccc(OC)cc1

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+

InChI Key

YBGZDTIWKVFICR-JLHYYAGUSA-N

Boiling Point

198-200 °C/3 mmHg (lit.)

Melting Point

less than -13 °F (NTP, 1992);-25°C;-68.3 °C using OECD Guideline 102 (Melting point/Melting Range)

Density

1.011 g/mL at 25 °C (lit.)

Solubility

less than 1 mg/mL at 81° F (NTP, 1992);<0.1 g/100 mL at 27°C;In water, 0.22 to 0.75 mg/L at 21 °C; 0.041 mg/L at 24 °C and pH 7.1;In water, 0.2 mg/L at 20 °C;Miscible in alcohols, propylene glycol monomyristate, and various oils

Application

This product is suitable for scientific research.

Assay

98%

Color/Form

Pale yellow liquid;Colorless to light yellow viscous liquid

Complexity

304

Covalently-Bonded Unit Count

EC Number

629-661-9;226-775-7

Exact Mass

290.188195g/mol

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Formal Charge

Heavy Atom Count

Log P

log Kow = 6.1

MDL Number

MFCD00072582

MeSH Entry Terms

2-ethylhexyl-4-methoxycinnamate;2-ethylhexyl-p-methoxycinnamate;escalol 557;Heliopan New;octinoxate;octyl-methoxycinnamate;octylmethoxycinnamate;OMC cinnamate;Parsol MCX

Monoisotopic Mass

290.188195g/mol

NSC Number

26466

Odor

Practically odorless

Other Experimental

Boiling point = 185-195 °C at 1 mbar and 140-150 °C at 0.1 mbar;log Kow: >6 at 23 C OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method);Henry's Law constant = 8.5X10-6 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 5.3X10-11 cu cm/molecule-sec at 25 °C (est)

Packaging

Packaging
50, 250 mL in poly bottle

Refractive Index

n20/D 1.545 (lit.)

Rotatable Bond Count

Stability

Stable under recommended storage conditions.

Vapor Pressure

2.3X10-5 mm Hg at 25 °C (est)

XLogP3

5.3

MSDS