2-methylbutanoic acid

• ChemBase ID: 104327
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CCC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)CC
• InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutanoic acid
• IUPAC Traditional name: (+-)-2-methylbutyrate; (+/-)-2-methylbutyric acid
• Synonyms: 2-Methylbutyric acid; (±)-2-Methylbutyric acid; DL-α-METHYL-N-BUTYRIC ACID; 2-Methylbutanoic acid; (S)-(+)-2-METHYLBUTYRIC ACID; 2-甲基丁酸; (±)-2-甲基丁酸

Database IDs

• CAS Number: 116-53-0; 1730-91-2; 600-07-7
• EC Number: 204-145-2
• MDL Number: MFCD00002669
• Beilstein Number: 1720486
• PubChem SID: 162091066; 24851578; 24901263; 24901262; 24884519
• PubChem CID: 8314
• FEMA ID: 2695
• Council of Europe Number: 2002; 2002c
• Flavis Number: 8.046

CALCULATED PROPERTIES

• Acid pKa: 4.9691944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8222481
• LogD (pH = 7.4): -0.9343738
• Log P: 1.464745
• Molar Refractivity: 26.4461 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-176°C; 176-177 °C(lit.)
• Flash Point: 165.2 °F; 73°C(163°F); 74 °C
• Density: 0.936 g/mL at 25 °C(lit.); 0.937
• Refractive Index: 1.4055; n20/D 1.405; n20/D 1.405(lit.)
• Vapor Pressure: 0.5 mmHg ( 20 °C)
• Organoleptic: apple; apricot; berry; cheese; chocolate; creamy; grape; fruity; peach; pineapple; sour; strawberry; woody; wine-like; apple; apricot; cheese; chocolate; grape; fruity; pineapple; sour; strawberry; woody; wine-like

Safety Information

• Storage Condition: 2-8°C
• RTECS: EK7897000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 21/22-34; R:34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318-H227; H302 + H312-H314
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; 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 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: C2H5CH(CH3)CO2H; CH3CH2CH(CH3)COOH

DETAILS

MP Biomedicals - 05201451

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W269506

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Apple, apricot, cider, cocoa, cranberry, grape, grape brandy, oriental tobacco, strawberry, vinegar and whiskey.
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - W269514

Biochem/physiol Actions
Taste at 10 ppm
General description
Natural Occurrence: Apple, apricot, cider, cocoa, cranberry, grape, grape brandy, oriental tobacco, strawberry, vinegar, whiskey.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 193070

Packaging
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 193070.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.