3,3-dimethylbutanoic acid

• ChemBase ID: 69738
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C(=O)(CC(C)(C)C)O
• Canonical SMILES: OC(=O)CC(C)(C)C
• InChI: InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
• InChIKey: MLMQPDHYNJCQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutanoic acid
• IUPAC Traditional name: 3,3-dimethylbutanoic acid
• Synonyms: 3,3-Dimethylbutyric acid; tert-BUTYLACETIC ACID; 3,3-Dimethylbutyric acid; 3,3-Dimethylbutyric acid; tert-Butylacetic acid; 3,3-Dimethylbutanoic acid; 叔丁基乙酸; 3,3-二甲基丁酸

Database IDs

• CAS Number: 1070-83-3
• EC Number: 213-982-2
• MDL Number: MFCD00002715
• Beilstein Number: 1740427
• Merck Index: 141538
• PubChem SID: 162035463; 24892098
• PubChem CID: 14057

CALCULATED PROPERTIES

• Acid pKa: 5.082917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9513332
• LogD (pH = 7.4): -0.7844982
• Log P: 1.5088251
• Molar Refractivity: 30.8953 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -11 °C(lit.); -11°C; 6°C
• Boiling Point: 185-190 °C(lit.); 185-190°C; 185-190°C
• Flash Point: 192.2 °F; 88°C; 88°C (190°F); 89 °C
• Density: 0.912; 0.912 g/mL at 25 °C(lit.); 0.9124
• Refractive Index: 1.411; 1.4110; n20/D 1.411; n20/D 1.411(lit.)

Safety Information

• Storage Warning: Corrosive/Stench/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: (CH3)3CCH2COOH

DETAILS

MP Biomedicals - 05209590

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B88403

Packaging
25 g in glass bottle