2-phenoxyethyl 2-methylpropanoate

• ChemBase ID: 112041
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CC(C)C(=O)OCCOc1ccccc1
• Canonical SMILES: CC(C(=O)OCCOc1ccccc1)C
• InChI: InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: MJTPMXWJHPOWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethyl 2-methylpropanoate
• IUPAC Traditional name: 2-phenoxyethyl 2-methylpropanoate
• Synonyms: PHENOXY ETHYL ISOBUTYRATE; Ethylene glycol monophenylether isobutyrate; 2-Phenoxyethyl isobutyrate; 2-甲基丙酸苯氧乙酯; 异丁酸2-苯氧乙酯

Database IDs

• CAS Number: 103-60-6
• EC Number: 203-127-1
• MDL Number: MFCD00027363
• PubChem SID: 24901364; 162096825
• PubChem CID: 61005
• FEMA ID: 2873
• Council of Europe Number: 2089
• Flavis Number: 9.487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.81012
• LogD (pH = 7.4): 2.81012
• Log P: 2.81012
• Molar Refractivity: 57.1664 cm^3
• Polarizability: 22.817863 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-127 °C/4 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.044 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)
• Organoleptic: honey; rose

Safety Information

• RTECS: UA2470910
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥97%
• Linear Formula: (CH3)2CHCO2CH2CH2OC6H5

DETAILS

MP Biomedicals - 05222292

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W287318

Packaging
1 sample in glass bottle
5 kg in poly drum