ethyl 2-(2-methylphenyl)acetate

• ChemBase ID: 108301
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCOC(=O)Cc1ccccc1C
• Canonical SMILES: CCOC(=O)Cc1ccccc1C
• InChI: InChI=1S/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
• InChIKey: HTDQOYWJDUMNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-methylphenyl)acetate
• IUPAC Traditional name: ethyl 2-(2-methylphenyl)acetate
• Synonyms: Ethyl 2-(o-tolyl)acetate; o-Tolylacetic acid ethyl ester; Ethyl 2-methylphenylacetate; Ethyl o-tolylacetate; ETHYL o-TOLYLACETATE; 邻甲苯基乙酸乙酯

Database IDs

• CAS Number: 40291-39-2
• EC Number: 254-871-9
• MDL Number: MFCD00009179
• Beilstein Number: 879835
• PubChem SID: 162088352; 24855060
• PubChem CID: 96528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6271174
• LogD (pH = 7.4): 2.6271174
• Log P: 2.6271174
• Molar Refractivity: 51.9245 cm^3
• Polarizability: 20.220308 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238-239°C; 76-77 °C/3 mmHg(lit.)
• Flash Point: 106°C(222°F); 107 °C; 224.6 °F
• Density: 0.998; 0.999 g/mL at 25 °C(lit.)
• Refractive Index: 1.5010; n20/D 1.501(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• 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

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3C6H4CH2CO2C2H5

DETAILS

MP Biomedicals - 05206858

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 250538

Packaging
1, 5 g in glass bottle