3-(tert-butoxy)-3-oxopropanoic acid

• ChemBase ID: 76927
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: O(C(C)(C)C)C(=O)CC(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
• InChIKey: NGGGZUAEOKRHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)-3-oxopropanoic acid
• IUPAC Traditional name: 3-(tert-butoxy)-3-oxopropanoic acid
• Synonyms: mono-tert-Butyl malonate; Malonic acid mono-tert butyl ester; tert-Butyl hydrogen malonate; mono-tert-Butyl malonate; 3-(tert-Butoxy)-3-oxopropanoic acid; 3-(tert-Butoxy)-3-oxopropionic acid; (tert-Butoxycarbonyl)acetic acid; mono-(tert-Butyl) malonate 95%; 3-Tert-butoxy-3-oxopropanoic acid; 叔丁基丙二酸酯; 丙二酸单叔丁酯

Database IDs

• CAS Number: 40052-13-9
• MDL Number: MFCD00191886
• Beilstein Number: 1765457
• PubChem SID: 162041826; 24865947
• PubChem CID: 545853

CALCULATED PROPERTIES

• Acid pKa: 4.201925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44812736
• LogD (pH = 7.4): -2.1634092
• Log P: 0.86873645
• Molar Refractivity: 37.5625 cm^3
• Polarizability: 15.012891 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-20 °C(lit.); 19-20°C; 19-20°C
• Boiling Point: 90 °C/2 mmHg(lit.); 90°C/2mm; 90°C/2mm
• Flash Point: 195.8 °F; 91 °C; 91°C; 91°C(195°F)
• Density: 1.04; 1.04 g/mL at 25 °C(lit.)
• Refractive Index: 1.426; n20/D 1.426(lit.)

Safety Information

• Storage Warning: Corrosive/Toxic
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 26-34; 36/37/38
• Safety Statements: 23-26-37; 26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H330; H315-H319-H335
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 3

Product Information

• Purity: 95%; 96%; 98%
• Impurities: 5% methanesulfonyl chloride
• Linear Formula: (CH3)3COCOCH2COOH

DETAILS

Sigma Aldrich - 414638

Packaging
1, 10 g in glass bottle