3-methylbutanoic acid

• ChemBase ID: 3400
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC(C)CC(=O)O
• Canonical SMILES: CC(CC(=O)O)C
• InChI: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanoic acid
• IUPAC Traditional name: isovaleric acid
• Synonyms: Isovaleric Acid; Isovaleric acid; 3-Methylbutanoic acid; Delphinic acid; 3-Methylbutyric acid; Isopentanoic acid; ISOPROPYLACETIC ACID; Isovaleric acid; 3-Methylbutanoic acid; 3-甲基丁酸; 异丙基乙酸; 异戊酸

Database IDs

• CAS Number: 503-74-2
• EC Number: 207-975-3
• MDL Number: MFCD00002726
• Beilstein Number: 1098522
• Merck Index: 145231
• PubChem SID: 24901467; 46506297; 24901466; 160966840; 24881751; 24847909
• PubChem CID: 10430
• CHEBI ID: 28484
• CHEMBL: 568737
• Chemspider ID: 10001
• DrugBank ID: DB03750
• FEMA ID: 3102
• KEGG ID: C08262
• Unique Ingredient Identifier: 1BR7X184L5
• Wikipedia Title: 3-Methylbutanoic_acid
• Council of Europe Number: 8
• Flavis Number: 8.008

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.010233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5975954
• LogD (pH = 7.4): -1.152361
• Log P: 1.2087779
• Molar Refractivity: 26.4202 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -0.2
• Solubility (Water): 6.49e+01 g/l

PROPERTIES

Physical Property

• Melting Point: -29 °C(lit.); -29°C; -33°C; -37 °C (-34.6 °F)
• Boiling Point: 175-177 °C (347-351 °F); 175-177 °C(lit.); 175–177 °C; 175-177°C
• Flash Point: 165.2 °F; 70.5°C; 70°C(158°F); 74 °C
• Auto Ignition Point: 416 °C (781 °F); 824 °F
• Density: 0.925 g/cm3; 0.925 g/mL at 20 °C(lit.); 0.931 at 20 °C (water = 1); 0.937
• Refractive Index: 1.4030; n20/D 1.403; n20/D 1.403(lit.)
• Vapor Pressure: 0.38 mmHg ( 20 °C); Low, 1 mm Hg (.13 kPa) at 34 °C
• Vapor Density: 3.52 (air = 1)
• Organoleptic: cheese; animal

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Toxic/Corroive
• RTECS: NY1400000
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 1760; 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:22-27-34
• Safety Statements: 26-36/37/39-45; S:26-28-29-36/37/39-45
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-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 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515); FDA 21 CFR (173.315)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.5% (GC); ≥99%; 95+%; 98%; 99%
• Grade: FG; Halal; Kosher; natural; NI; puriss.
• Linear Formula: (CH3)2CHCH2COOH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05212177

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155132

(3-Methylbutanoic acid) Purity: 99% 1 ml = approx. 0.93 g

DrugBank - DB03750

Drug information: experimental

Sigma Aldrich - W310204

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 20 kg in comp drum

Sigma Aldrich - W310212

Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 129542

Packaging
100, 500 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 129542.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.