2-phenylpropyl 2-methylpropanoate

• ChemBase ID: 139957
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CC(C)C(=O)OCC(C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)COC(=O)C(C)C
• InChI: InChI=1S/C13H18O2/c1-10(2)13(14)15-9-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
• InChIKey: LZTCJUAHYXNKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropyl 2-methylpropanoate
• IUPAC Traditional name: 2-phenylpropyl 2-methylpropanoate
• Synonyms: Hydratropyl isobutyrate; 2-Phenylpropyl isobutyrate; 氢化阿托酰异丁酸酯; 2-苯丙基异丁酸酯

Database IDs

• CAS Number: 65813-53-8
• EC Number: 265-931-9
• MDL Number: MFCD00008915
• PubChem SID: 24901379; 162234203; 24851432
• PubChem CID: 576240
• FEMA ID: 2892
• Council of Europe Number: 2087
• Flavis Number: 9.485

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5441775
• LogD (pH = 7.4): 3.5441775
• Log P: 3.5441775
• Molar Refractivity: 60.4534 cm^3
• Polarizability: 23.987234 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.973 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)
• Organoleptic: fruity; floral

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97%; 98%
• Grade: Kosher
• Linear Formula: (CH3)2CHCO2CH2CH(C6H5)CH3

DETAILS

Sigma Aldrich - 190381

Packaging
5 g in glass bottle

Sigma Aldrich - W289205

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle