2-phenylethyl butanoate

• ChemBase ID: 111009
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CCCC(=O)OCCc1ccccc1
• Canonical SMILES: CCCC(=O)OCCc1ccccc1
• InChI: InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
• InChIKey: WFNDDSQUKATKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl butanoate
• IUPAC Traditional name: 2-phenylethyl butanoate
• Synonyms: Phenethyl butyrate; β-PHENYLETHYL BUTYRATE; 丁酸苯乙酯

Database IDs

• CAS Number: 103-52-6
• EC Number: 203-119-8
• MDL Number: MFCD00048718
• PubChem SID: 24901352; 162096043
• PubChem CID: 7658
• FEMA ID: 2861
• Council of Europe Number: 506
• Flavis Number: 9.168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0807872
• LogD (pH = 7.4): 3.0807872
• Log P: 3.0807872
• Molar Refractivity: 56.0083 cm^3
• Polarizability: 22.143343 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 260 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.994 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)
• Organoleptic: grape; floral; strawberry; sweet

Safety Information

• RTECS: ET5956200
• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 2
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Kosher; NI
• Linear Formula: CH3CH2CH2CO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05217381

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W286109

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