2-methylpropanoyl 2-methylpropanoate

• ChemBase ID: 104199
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CC(C)C(=O)OC(=O)C(C)C
• Canonical SMILES: CC(C(=O)OC(=O)C(C)C)C
• InChI: InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
• InChIKey: LSACYLWPPQLVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanoyl 2-methylpropanoate
• IUPAC Traditional name: 2-methylpropanoyl 2-methylpropanoate
• Synonyms: 2-Methylpropionic anhydride; Isobutyric anhydride; 2-METHYLPROPIONIN ACID ANHYDRIDE; ISOBUTYRIC ANHYDRIDE; 2-甲基丙酸酐; 异丁酸酐

Database IDs

• CAS Number: 97-72-3
• EC Number: 202-603-6
• MDL Number: MFCD00008913
• Beilstein Number: 386267
• PubChem SID: 162091501; 24854757; 24881086
• PubChem CID: 7346

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.1745248
• LogD (pH = 7.4): 2.1745248
• Log P: 2.1745248
• Molar Refractivity: 40.4848 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: -53.5 °C; -56 °C(lit.); -56°C
• Boiling Point: 182 °C; 182 °C(lit.); 182°C
• Flash Point: 154.4 °F; 67°C(152°F); 68 °C
• Auto Ignition Point: 329 °C (625 °F); 624 °F
• Density: 0.9535 at 20 °C (water = 1); 0.954; 0.954 g/mL at 25 °C(lit.)
• Refractive Index: 1.4060; n20/D 1.406; n20/D 1.406(lit.)
• Vapor Pressure: 10 mmHg ( 67 °C)
• Vapor Density: 5.45 (vs air); 5.5 (air = 1)

Safety Information

• Storage Condition: 0°C, Desiccate
• Storage Warning: Moisture Sensitive
• RTECS: NQ5550000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 21/22-34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• Explode Limits: 1.09 %, 87 °F; 7.7 %, 127 °F
• GHS Hazard statements: H301 + H311-H314; H301-H311-H314-H318-H227
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)2CHCO2COCH(CH3)2

DETAILS

MP Biomedicals - 02155087

1 ml = approx. 0.95 g

Sigma Aldrich - 245771

Packaging
2 L in glass bottle
25, 500 mL in glass bottle