methyl 4,4-dimethyl-3-oxopentanoate

• ChemBase ID: 85631
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: O=C(C(C)(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3
• InChIKey: XTXCFTMJPRXBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4-dimethyl-3-oxopentanoate
• IUPAC Traditional name: methyl 4,4-dimethyl-3-oxopentanoate
• Synonyms: 4,4-Dimethyl-3-oxovaleric acid methyl ester; Methyl 4,4-dimethyl-3-oxovalerate; Methyl 4,4-dimethyl-3-oxopentanoate; Methyl 4,4-dimethyl-3-oxovalerate; Methyl pivaloylacetate; Methyl 4,4-dimethyl-3-oxopentanoate; 4,4-二甲基-3-戊酮酸甲酯; 新戊酰基乙酸甲酯; 4,4-二甲基-3-氧代戊酸甲酯

Database IDs

• CAS Number: 55107-14-7
• EC Number: 259-481-2
• MDL Number: MFCD00008847
• Beilstein Number: 1764796
• PubChem SID: 24855877; 162072747
• PubChem CID: 99597

CALCULATED PROPERTIES

• Acid pKa: 10.243894
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9439309
• LogD (pH = 7.4): 1.9433174
• Log P: 1.9439387
• Molar Refractivity: 41.0104 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-70 °C/13 mmHg(lit.); 67-70°C/13 mm; 67-70°C/13mm
• Flash Point: 170.6 °F; 77 °C; 77°C; 77°C(170°F)
• Density: 0.99; 0.99 g/mL at 25 °C(lit.); 0.990
• Refractive Index: 1.4320; 1.487; n20/D 1.487(lit.)
• Vapor Pressure: 0.4 mmHg ( 20 °C)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: (CH3)3CCOCH2CO2CH3

DETAILS

Sigma Aldrich - 262404

Packaging
10 g in glass bottle