propyl 2-phenylacetate

• ChemBase ID: 111256
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCCOC(=O)Cc1ccccc1
• Canonical SMILES: CCCOC(=O)Cc1ccccc1
• InChI: InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: GXXFZZLGPFNITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-phenylacetate
• IUPAC Traditional name: propyl 2-phenylacetate
• Synonyms: n-PROPYL PHENYLACETATE; n-Propyl-α-toluate; Propyl phenylacetate; 苯乙酸丙酯

Database IDs

• CAS Number: 4606-15-9
• EC Number: 225-012-5
• MDL Number: MFCD00048692
• PubChem SID: 24901417; 162097078
• PubChem CID: 221641
• FEMA ID: 2955
• Council of Europe Number: 229
• Flavis Number: 9.702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6362185
• LogD (pH = 7.4): 2.6362185
• Log P: 2.6362185
• Molar Refractivity: 51.4073 cm^3
• Polarizability: 20.298336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240 °C/753 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.005 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)
• Organoleptic: apricot; honey; rose

Safety Information

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

Product Information

• Purity: ≥99%
• Grade: NI
• Linear Formula: C6H5CH2CO2CH2CH2CH3

DETAILS

MP Biomedicals - 05218384

MP Biomedicals Rare Chemical collection