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

• ChemBase ID: 89680
• Molecular Formular: C18H26O3
• Molecular Mass: 290.39724
• Monoisotopic Mass: 290.18819469
• SMILES: O(c1ccc(cc1)/C=C/C(=O)OCC(CCCC)CC)C
• Canonical SMILES: CCCCC(COC(=O)/C=C/c1ccc(cc1)OC)CC
• InChI: 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
• InChIKey: YBGZDTIWKVFICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate; 2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: 2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate; parsol
• Synonyms: 2-Ethylhexyl trans-4-methoxycinnamate; 4-Methoxycinnamic acid 2-ethylhexyl ester; OMC; Octyl methoxycinnamate; 2-Ethylhexyl 4-methoxycinnamate; 2-Ethylhex-1-yl 3-(4-methoxyphenyl)prop-2-enoate; 2-Ethylhex-1-yl 3-(4-methoxyphenyl)acrylate; 2-Ethylhex-1-yl 4-methoxycinnamate; 2-Ethylhexyl 4-methoxycinnamate; Octinoxate; Ethylhexyl methoxycinnamate; Octinoxate; Uvinul MC80; (E)-3-(4-methoxyphenyl) prop-2-enoic acid 2-ethylhexyl ester; Octyl methoxycinnamate; 2-Ethylhexyl 3-(4-methoxyphenyl)acrylate; 反式-4-甲氧基肉桂酸异辛酯

Database IDs

• CAS Number: 5466-77-3; 83834-59-7
• EC Number: 226-775-7
• MDL Number: MFCD00072582
• Beilstein Number: 5946632
• PubChem SID: 162076543; 24867352
• PubChem CID: 5355130
• ATC CODE: D02BA02
• CHEMBL: 1200608
• Chemspider ID: 4511170
• Unique Ingredient Identifier: 4Y5P7MUD51
• Wikipedia Title: Octyl_methoxycinnamate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3802204
• LogD (pH = 7.4): 5.3802204
• Log P: 5.3802204
• Molar Refractivity: 86.4404 cm^3
• Polarizability: 33.703293 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -25 °C
• Boiling Point: 198-200 °C; 198-200 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 193 °C; 193°C; 235.4 °F; 379.4 °F
• Density: 1.01; 1.01 g/cm^3; 1.011 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.545; n20/D 1.545(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: UD3392732
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3; nwg
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 98% (GC)
• Grade: analytical standard
• Contains: 600-1000 ppm BHT as stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• Pharmacopeia Traceability: traceable to USP 1477900
• Linear Formula: CH3OC6H4CH=CHCO2CH2CH(C2H5)(CH2)3CH3
• Empirical Formula (Hill Notation): C18H26O3

DETAILS

Sigma Aldrich - 78848

General description
OMC provides protection against UV induced cyclobutane pyrimidine dimer (CDP) formation, filtering UVB.1

Sigma Aldrich - 437174

Packaging
50, 250 mL in poly bottle