2-methylpropanoic acid

• ChemBase ID: 2262
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: CC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)C
• InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
• InChIKey: KQNPFQTWMSNSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanoic acid
• IUPAC Traditional name: isobutyric acid
• Synonyms: Isobutyric acid; Isobutyric acid; Isobutanoic acid; 2-Methylpropionic acid; 2-Methyl-Propionic Acid; Isobutyric Acid; 2-甲基丙酸; 异丁酸

Database IDs

• CAS Number: 79-31-2
• EC Number: 201-195-7
• MDL Number: MFCD00002658
• Beilstein Number: 635770
• Merck Index: 145155
• PubChem SID: 160965715; 46506341; 24854407; 24895944; 24900936; 24900937; 24881084
• PubChem CID: 6590
• CHEBI ID: 16135
• CHEMBL: 108778
• Chemspider ID: 6341
• DrugBank ID: DB04305
• FEMA ID: 2222
• KEGG ID: C02632
• Unique Ingredient Identifier: 8LL210O1U0
• Wikipedia Title: Isobutyric_acid
• Council of Europe Number: 6; 6c
• Flavis Number: 8.006

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.866878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29673278
• LogD (pH = 7.4): -1.4724898
• Log P: 1.0201764
• Molar Refractivity: 21.8451 cm^3
• Polarizability: 8.649612 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.78
• LOG S: 0.35
• Solubility (Water): 1.97e+02 g/l

PROPERTIES

Physical Property

• Solubility: 167 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Melting Point: -47 °C(lit.); -47°C; -47°C; ca. -47 °C
• Boiling Point: 153 °C at 1013 hPa; 153-154 °C(lit.); 153-154°C; 155°C
• Flash Point: 131 °F; 55 °C; 57.5 °C (closed cup and DIN 51755); 59°C(138°F)
• Auto Ignition Point: 420 °C (DIN 51794); 824 °F
• Density: 0.948; 0.95 g/mL at 25 °C(lit.); 0.9697 g/cm^3 at 0 °C; ca. .95 g/cm^3 at 20 °C
• Refractive Index: 1.3928; n20/D 1.393; n20/D 1.393(lit.)
• Vapor Pressure: 1.5 mmHg ( 20 °C); 2 hPa at 20 °C
• Vapor Density: 3 (air = 1); 3.04 (vs air)
• Hydrophobicity(logP): 0.94 [SANGSTER (1993)]
• pKa: 4.86
• Organoleptic: butter; strawberry

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: NQ4375000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2529; UN2529
• German water hazard class: 1
• Hazard Class: 3; 8
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 21/22; R:21/22
• EU Classification: FC
• EU Hazard Identification Number: 8A
• Emergency Response Guidebook(ERG) Number: 132
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Explode Limits: 10 %
• GHS Hazard statements: H226-H302-H312; H302-H312
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2529 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.5%; ≥99.5% (GC); 99%
• Grade: FG; Kosher; natural; NI; puriss. p.a.; purum
• Impurities: ≤0.2% water; ≤0.5% 2-methyl-butyric acid; ≤1.5% butyric acid
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤2 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Linear Formula: (CH3)2CHCO2H

DETAILS

MP Biomedicals - 02155085

(2-Methylpropionic acid) Purity: 99% 1 ml = approx 0.95 g

DrugBank - DB04305

Drug information: experimental

DrugBank - DB02531

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - I1754

包装
1 L in glass bottle
100, 500 mL in glass bottle

Sigma Aldrich - W222208

Biochem/physiol Actions
Odor at 10 ppm
Taste at 15 ppm
Other Notes
Natural occurrence: Roman chamomile, strawberry, dairy products.
Packaging
1 kg in glass bottle
5kg, 10kg packaged in closed-head steel drums; sample, 1kg packaged in glass bottles
1 sample in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - W222216

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum