2-phenylethyl formate

• ChemBase ID: 111016
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=COCCc1ccccc1
• Canonical SMILES: O=COCCc1ccccc1
• InChI: InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
• InChIKey: IKDIJXDZEYHZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl formate
• IUPAC Traditional name: 2-phenylethyl formate
• Synonyms: Benzyl carbinyl formate; Phenethyl formate; β-PHENYLETHYL FORMATE; 甲酸苯乙酯

Database IDs

• CAS Number: 104-62-1
• MDL Number: MFCD00021046
• PubChem SID: 162096211; 24901356
• PubChem CID: 7711
• FEMA ID: 2864
• Council of Europe Number: 350
• Flavis Number: 9.083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.886984
• LogD (pH = 7.4): 1.886984
• Log P: 1.886984
• Molar Refractivity: 42.2899 cm^3
• Polarizability: 16.613565 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 226 °C(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.058 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5075(lit.)
• Organoleptic: herbaceous; floral; green; rose

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: Kosher; NI
• Linear Formula: HCO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05217422

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W286400

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum