benzyl 2-methylpropanoate

• ChemBase ID: 106779
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(C)C(=O)OCc1ccccc1
• Canonical SMILES: CC(C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: UIKJRDSCEYGECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-methylpropanoate
• IUPAC Traditional name: benzyl 2-methylpropanoate
• Synonyms: Benzyl-2-methyl propionate; Benzyl isobutyrate; BENZYL ISOBUTYRATE; Isobutyric acid benzyl ester; 异丁酸苄酯

Database IDs

• CAS Number: 103-28-6
• EC Number: 203-095-9
• MDL Number: MFCD00048315
• Beilstein Number: 1869299
• PubChem SID: 24900881; 162087325
• PubChem CID: 7646
• FEMA ID: 2141
• Council of Europe Number: 301
• Flavis Number: 9.426

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8905437
• LogD (pH = 7.4): 2.8905437
• Log P: 2.8905437
• Molar Refractivity: 51.2268 cm^3
• Polarizability: 20.295694 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228-230°C; 238 °C(lit.)
• Flash Point: >100°C(212°F); 138.2 °F; 59 °C
• Density: 1.003 g/mL at 25 °C(lit.); 1.005
• Refractive Index: 1.4890; n20/D 1.49(lit.)
• Organoleptic: jasmine; fruity

Safety Information

• RTECS: NQ4550000
• UN Number: 3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 98+%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C11H14O2

DETAILS

MP Biomedicals - 05201395

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W214108

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