2-phenylethyl 2-methylpropanoate

• ChemBase ID: 111010
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CC(C)C(=O)OCCc1ccccc1
• Canonical SMILES: O=C(C(C)C)OCCc1ccccc1
• InChI: InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
• InChIKey: JDQVBGQWADMTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 2-methylpropanoate
• IUPAC Traditional name: 2-phenylethyl 2-methylpropanoate
• Synonyms: Phenethyl isobutyrate; β-PHENYLETHYL ISOBUTYRATE; 异丁酸苯乙酯

Database IDs

• CAS Number: 103-48-0
• EC Number: 203-116-1
• MDL Number: MFCD00026441
• PubChem SID: 162103238; 24867395; 24901353
• PubChem CID: 7655
• FEMA ID: 2862
• Council of Europe Number: 302
• Flavis Number: 9.427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1792047
• LogD (pH = 7.4): 3.1792047
• Log P: 3.1792047
• Molar Refractivity: 55.9818 cm^3
• Polarizability: 22.143343 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250 °C(lit.)
• Flash Point: 108 °C; 226.4 °F
• Density: 0.988 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4873(lit.)
• Organoleptic: fruity; rose

Safety Information

• RTECS: NQ5435000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%
• Grade: Kosher; NI
• Linear Formula: (CH3)2CHCO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05217386

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W286206

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

Sigma Aldrich - 437751

Packaging
100, 500 mL in glass bottle