2-ethylhexyl prop-2-enoate

• ChemBase ID: 108397
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCCCC(CC)COC(=O)C=C
• Canonical SMILES: CCCCC(COC(=O)C=C)CC
• InChI: InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3
• InChIKey: GOXQRTZXKQZDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl prop-2-enoate
• IUPAC Traditional name: 2-ethylhexyl acrylate
• Synonyms: (±)-Acrylic acid 2-ethylhexyl ester; 2-Ethylhexyl acrylate; 2-ETHYLHEXYL ACRYLATE; Acrylic acid 2-ethylhexyl ester; (±)-丙烯酸-2-乙基己酯; 2-乙基己基丙烯酸酯

Database IDs

• CAS Number: 103-11-7
• EC Number: 203-080-7
• MDL Number: MFCD00009495
• Beilstein Number: 1765828
• PubChem SID: 162094375; 24885123; 24857489
• PubChem CID: 7636

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9347525
• LogD (pH = 7.4): 3.9347525
• Log P: 3.9347525
• Molar Refractivity: 54.2087 cm^3
• Polarizability: 21.513336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90°C; -90°C
• Boiling Point: 130°C/50mm; 215-219 °C(lit.); 229°C
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Auto Ignition Point: 496 °F
• Density: 0.884 g/mL at 20 °C; 0.885; 0.885 g/mL at 25 °C(lit.); 0.887 g/ml
• Refractive Index: 1.4360; n20/D 1.436; n20/D 1.436(lit.)
• Vapor Pressure: 0.15 mmHg ( 20 °C)
• Vapor Density: 6.4 (vs air)

Safety Information

• RTECS: AT0855000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 37/38-43; R:37/38-43
• Safety Statements: 36/37; 36/37-46; S:24-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 6.4 %
• GHS Hazard statements: H315-H317-H335; H315-H317-H335-H227
• GHS Precautionary statements: P210-P261-P302+P352-P321-P405-P501A; P261-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.5% (GC); 98%
• Grade: analytical standard
• Contains: ~0.01% hydroquinone monomethyl ether as stabilizer; ≥0.001-≤0.11% monomethyl ether hydroquinone as stabilizer
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH2=CHCOOCH2CH(C2H5)(CH2)3CH3

DETAILS

Sigma Aldrich - 290815

Packaging
1, 3 L in poly bottle
18 L in steel drum
25 mL in poly bottle