methyl 2-methylpropanoate

• ChemBase ID: 104198
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: COC(=O)C(C)C
• Canonical SMILES: COC(=O)C(C)C
• InChI: InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
• InChIKey: BHIWKHZACMWKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylpropanoate
• IUPAC Traditional name: methyl isobutyrate
• Synonyms: Methyl isobutyrate; ISOBUTYRIC ACID METHYL ESTER; Isobutyric acid methyl ester; Methyl 2-methylpropionate; 异丁酸甲酯

Database IDs

• CAS Number: 547-63-7
• EC Number: 208-929-5
• MDL Number: MFCD00008914
• Beilstein Number: 1740720
• Merck Index: 146088
• PubChem SID: 24901261; 162091424; 24848874
• PubChem CID: 11039
• FEMA ID: 2694
• Council of Europe Number: 287
• Flavis Number: 9.412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1660705
• LogD (pH = 7.4): 1.1660705
• Log P: 1.1660705
• Molar Refractivity: 26.6142 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -85°C
• Boiling Point: 90 °C(lit.); 90-92°C
• Flash Point: 12 °C; 3°C(37°F); 53.6 °F
• Density: 0.89 g/ml; 0.891; 0.891 g/mL at 25 °C(lit.)
• Refractive Index: 1.3840; n20/D 1.384(lit.)
• Organoleptic: floral; fruity

Safety Information

• RTECS: NQ5425000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1237; UN1237
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20
• Safety Statements: 16; 16-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332
• GHS Precautionary statements: P210; P210-P241-P261-P303+P361+P353-P403+P235-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 1237 3/PG 2
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.5%; 98%; 99%
• Grade: Kosher; NI
• Linear Formula: (CH3)2CHCOOCH3

DETAILS

MP Biomedicals - 02155086

(Methyl isobutyrate) 1 ml = approx. 0.89 g

Sigma Aldrich - W269409

Packaging
1 kg in glass bottle
9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - 148008

Packaging
5, 100, 500 mL in glass bottle