2-phenylethyl 2-methylbutanoate

• ChemBase ID: 151090
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CCC(C)C(=O)OCCc1ccccc1
• Canonical SMILES: CCC(C(=O)OCCc1ccccc1)C
• InChI: InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
• InChIKey: KVKKTLBBYFABAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 2-methylbutanoate
• IUPAC Traditional name: 2-phenylethyl 2-methylbutanoate
• Synonyms: Benzyl carbinyl ethyl methyl acetate; Phenethyl 2-methylbutyrate; 2-甲基丁酸苯乙酯

Database IDs

• CAS Number: 24817-51-4
• EC Number: 246-476-5
• MDL Number: MFCD00061557
• PubChem SID: 24901817; 162245248
• PubChem CID: 520148
• FEMA ID: 3632
• Council of Europe Number: 10883
• Flavis Number: 9.538

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.6237733
• LogD (pH = 7.4): 3.6237733
• Log P: 3.6237733
• Molar Refractivity: 60.5828 cm^3
• Polarizability: 23.987684 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.975 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)
• Organoleptic: fruity; floral

Safety Information

• RTECS: EK7902510
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: Halal; Kosher; NI
• Linear Formula: C2H5CH(CH3)CO2CH2CH2C6H5

DETAILS

Sigma Aldrich - W363200

Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
5 kg in poly drum