ethyl 4,4-dimethyl-3-oxopentanoate

• ChemBase ID: 110479
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CCOC(=O)CC(=O)C(C)(C)C
• Canonical SMILES: CCOC(=O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
• InChIKey: VUYNTIDSHCJIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-dimethyl-3-oxopentanoate
• IUPAC Traditional name: ethyl 4,4-dimethyl-3-oxopentanoate
• Synonyms: 4,4-Dimethyl-3-oxovaleric acid ethyl ester; Ethyl pivaloylacetate; Ethyl 4,4-dimethyl-3-oxovalerate; ETHYL PIVALOYLACETATE; 4,4-Dimethyl-3-oxopentanoic acid ethyl ester; Ethyl 4,4-dimethyl-3-oxopentanoate; Ethyl pivaloylacetate; Ethyl 4,4-dimethyl-3-oxopentanoate; 4,4-二甲基-3-氧代戊酸乙酯; 4,4-二甲基-3-氧代戊酸乙酯; 4,4-二甲基-3-氧戊酸乙酯; 特戊酰基乙酸乙酯

Database IDs

• CAS Number: 17094-34-7
• EC Number: 241-162-4
• MDL Number: MFCD00042886
• Beilstein Number: 1767555
• PubChem SID: 162096445; 24887628
• PubChem CID: 86950

CALCULATED PROPERTIES

• Acid pKa: 10.019624
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3007336
• LogD (pH = 7.4): 2.299706
• Log P: 2.3007467
• Molar Refractivity: 45.759 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90 °C/10 mmHg(lit.); 88-90°C/10mm
• Flash Point: 172.4 °F; 78 °C
• Density: 0.967; 0.967 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.432

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%
• Linear Formula: (CH3)3CCOCH2COOC2H5

DETAILS

MP Biomedicals - 05215183

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 80940

Packaging
5, 25 mL in glass bottle