4-methylphenyl 2-methylpropanoate

• ChemBase ID: 108386
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(C)C(=O)Oc1ccc(C)cc1
• Canonical SMILES: O=C(C(C)C)Oc1ccc(cc1)C
• InChI: InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
• InChIKey: UPPSFGGDKACIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl 2-methylpropanoate
• IUPAC Traditional name: p-tolyl isobutyrate
• Synonyms: p-Tolyl isobutyrate; p-CRESYL ISOBUTYRATE; 异丁酸对甲基苯酯

Database IDs

• CAS Number: 103-93-5; 130-91-0
• EC Number: 203-159-6
• MDL Number: MFCD00026440
• PubChem SID: 162094139; 24901198
• PubChem CID: 7685
• FEMA ID: 3075
• Council of Europe Number: 304
• Flavis Number: 9.429

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3374503
• LogD (pH = 7.4): 3.3374503
• Log P: 3.3374503
• Molar Refractivity: 51.433 cm^3
• Polarizability: 20.200502 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.993 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.487(lit.)
• Organoleptic: lily

Safety Information

• RTECS: NQ5460000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC

Product Information

• Purity: ≥97%
• Grade: Kosher
• Linear Formula: (CH3)2CHCO2C6H4CH3

DETAILS

MP Biomedicals - 05207176

MP Biomedicals Rare Chemical collection