propan-2-yl 2-methylbutanoate

• ChemBase ID: 149021
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCC(C)C(=O)OC(C)C
• Canonical SMILES: CCC(C(=O)OC(C)C)C
• InChI: InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
• InChIKey: DIRDKDDFAMNBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-methylbutanoate
• IUPAC Traditional name: isopropyl 2-methylbutanoate
• Synonyms: Isopropyl 2-methylbutyrate; 2-甲基丁酸异丙酯

Database IDs

• CAS Number: 66576-71-4
• EC Number: 266-411-4
• MDL Number: MFCD00085203
• PubChem SID: 24901848; 162243190
• PubChem CID: 522214
• FEMA ID: 3699
• Flavis Number: 9.547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.384022
• LogD (pH = 7.4): 2.384022
• Log P: 2.384022
• Molar Refractivity: 40.3826 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-144 °C/727 mmHg(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.397(lit.)
• Organoleptic: oily; pineapple; sweet; ethereal; green

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• 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

Product Information

• Purity: ≥98%
• Grade: Kosher; NI
• Linear Formula: C2H5CH(CH3)CO2CH(CH3)2

DETAILS

Sigma Aldrich - W369918

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in steel drum