methyl 3-methylbutanoate

• ChemBase ID: 110040
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: COC(=O)CC(C)C
• Canonical SMILES: COC(=O)CC(C)C
• InChI: InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
• InChIKey: OQAGVSWESNCJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylbutanoate
• IUPAC Traditional name: methyl (3-methyl)butanoate
• Synonyms: Methyl isovalerate; methyl 3-methylbutanoate; Isovaleric acid methyl ester; 3-Methylbutyric acid methyl ester; METHYL ISOVALERATE; 异戊酸甲酯

Database IDs

• CAS Number: 556-24-1
• EC Number: 209-117-3
• MDL Number: MFCD00042866
• Beilstein Number: 1699922
• Merck Index: 146093
• PubChem SID: 24881757; 162095943; 24862467; 24901310
• PubChem CID: 11160
• FEMA ID: 2753
• Council of Europe Number: 457
• Flavis Number: 9.462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.354672
• LogD (pH = 7.4): 1.354672
• Log P: 1.354672
• Molar Refractivity: 31.1893 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115 °C(lit.); 115-117°C
• Flash Point: 14 °C; 16°C(60°F); 57.2 °F
• Density: 0.880; 0.881 g/mL at 25 °C(lit.)
• Refractive Index: 1.3936; n20/D 1.393; n20/D 1.393(lit.)
• Organoleptic: apple

Safety Information

• RTECS: NY1510000
• European Hazard Symbols: Flammable (F); X
• UN Number: 2400; UN2400
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-20; R:10
• Safety Statements: 16; 9-36; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; 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 2400 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.5% (GC); 98%
• Grade: analytical standard; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHCH2COOCH3

DETAILS

MP Biomedicals - 05213499

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 59900

Packaging
100 mL in glass bottle

Sigma Aldrich - W275301

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in steel drum