2-phenoxyethyl propanoate

• ChemBase ID: 147104
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCC(=O)OCCOc1ccccc1
• Canonical SMILES: CCC(=O)OCCOc1ccccc1
• InChI: InChI=1S/C11H14O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: FKTSMIXZGPUSJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxyethyl propanoate
• IUPAC Traditional name: 2-phenoxyethyl propanoate
• Synonyms: Phenoxyethyl propionate; 丙酸苯氧乙酯

Database IDs

• CAS Number: 23495-12-7
• EC Number: 245-692-7
• MDL Number: MFCD00027006
• PubChem SID: 24902075; 162241295
• PubChem CID: 31954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2671337
• LogD (pH = 7.4): 2.2671337
• Log P: 2.2671337
• Molar Refractivity: 52.5919 cm^3
• Polarizability: 20.978134 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 262 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)

Safety Information

• RTECS: KM0900000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Grade: Kosher
• Linear Formula: C2H5CO2CH2CH2OC6H5

DETAILS

Sigma Aldrich - W514802

Packaging
1 sample in glass bottle