2-methylpropyl 2-methylbut-2-enoate

• ChemBase ID: 138992
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C/C=C(\C)/C(=O)OCC(C)C
• Canonical SMILES: C/C=C(/C(=O)OCC(C)C)\C
• InChI: InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3
• InChIKey: XDEGQMQKHFPBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-methylbut-2-enoate
• IUPAC Traditional name: 2-methylpropyl 2-methylbut-2-enoate
• Synonyms: Isobutyl angelate; Isobutyl tiglate; 当归酸异丁酯; (E)-2-甲基-2-丁酸-2-甲丙酯

Database IDs

• CAS Number: 61692-84-0; 7779-81-9
• EC Number: 231-941-7; 262-908-5
• MDL Number: MFCD00016629; MFCD00063646
• PubChem SID: 24900894; 24901998; 162233243
• PubChem CID: 5367806
• FEMA ID: 2180
• Council of Europe Number: 247
• Flavis Number: 9.408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9386632
• LogD (pH = 7.4): 2.9386632
• Log P: 2.9386632
• Molar Refractivity: 45.8353 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176-177 °C(lit.); 182-184 °C(lit.)
• Flash Point: 140 °F; 152.6 °F; 60 °C; 67 °C
• Density: 0.877 g/mL at 25 °C(lit.); 0.899 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.); n20/D 1.438(lit.)
• Organoleptic: herbaceous; sweet; vegetable

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥98%
• Grade: Kosher
• Linear Formula: CH3CH=C(CH3)CO2CH2CH(CH3)2