methyl 2,2-dimethylpropanoate

• ChemBase ID: 104534
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: COC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)C(C)(C)C
• InChI: InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3
• InChIKey: CNMFHDIDIMZHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: methyl 2,2-dimethylpropanoate
• Synonyms: Methyl pivalate; Methyl 2,2-dimethylpropionate; Methyl pivalate; Methyl trimethylacetate; Methyl trimethylacetate; Trimethylacetic acid methyl ester; PIVALIC ACID METHYL ESTER; METHYL PIVALATE; 特戊酸甲酯; 2,2-二甲基丙酸甲酯; 三甲基乙酸甲酯; 特戊酸甲酯; 三甲基乙酸甲酯

Database IDs

• CAS Number: 598-98-1
• EC Number: 209-959-1
• MDL Number: MFCD00008843
• Beilstein Number: 1744141
• PubChem SID: 24887590; 24897278; 162091650
• PubChem CID: 69027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7220848
• LogD (pH = 7.4): 1.7220848
• Log P: 1.7220848
• Molar Refractivity: 31.1152 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-70°C
• Boiling Point: 100-101°C; 101 °C(lit.)
• Flash Point: 44.6 °F; 6°C(42°F); 7 °C
• Density: 0.87 g/ml; 0.873 g/mL at 25 °C(lit.); 0.875
• Refractive Index: 1.3900; n20/D 1.390; n20/D 1.390(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: 3272; UN3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-22
• Safety Statements: 16; 9-16-23-33-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H301
• GHS Precautionary statements: P210; P210-P241-P301+P310-P303+P361+P353-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 2

Product Information

• Purity: ≥97.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3)3CCOOCH3

DETAILS

MP Biomedicals - 02156280

(Methyl pivalate; Methyl trimethylacetate)
1 ml = approx. 0.87 g

MP Biomedicals - 05216189

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M86502

Packaging
100, 500 mL in glass bottle