3-aminobutanoic acid

• ChemBase ID: 58841
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CC(CC(=O)O)N
• Canonical SMILES: CC(CC(=O)O)N
• InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
• InChIKey: OQEBBZSWEGYTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobutanoic acid
• IUPAC Traditional name: 3-aminobutyric acid
• Synonyms: rac 3-Aminobutyric Acid; (RS)-3-Aminobutanoic Acid; (±)-3-Amino-n-butyric Acid; (±)-3-Aminobutanoic Acid; (±)-β-Aminobutyric Acid; 3-Aminobutyric Acid; 3-Methyl-β-alanine; BABA; Carbocreatine; DL-3-Aminobutanoic Acid; DL-β-Aminobutyric Acid; NSC 77380; β-Amino-n-butyric Acid; β-Aminobutanoic Acid; β-Methyl-β-alanine; 3-Aminobutanoic acid; (±)-3-Aminobutyric acid; 3-Aminobutanoic acid; β-Aminobutyric acid; (±)-3-Aminobutyric acid; DL-3-Aminobutyric acid; 3-Aminobutanoic acid; DL-3-Aminobutyric acid; DL-β-AMINO-n-BUTYRIC ACID; (±)-3-氨基丁酸; DL-3-氨基丁酸; 3-氨基丁酸; β-氨基丁酸; (±)-3-氨基丁酸; DL-3-氨基丁酸

Database IDs

• CAS Number: 541-48-0; 2835-82-7; 58610-42-7
• EC Number: 220-617-0; 208-783-2
• MDL Number: MFCD00008087
• Beilstein Number: 1720563
• PubChem SID: 162063604; 24846039; 24890862
• PubChem CID: 10932

CALCULATED PROPERTIES

• Acid pKa: 4.217343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.774654
• LogD (pH = 7.4): -2.7569346
• Log P: -2.7571084
• Molar Refractivity: 25.1216 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: 白色结晶粉末
• Melting Point: ~185 °C (dec.); 189 °C (dec.)(lit.); 189-191 °C; 193-194°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: EK7713333
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (NT); 97%; 98%
• Linear Formula: CH3CH(NH2)CH2COOH

DETAILS

MP Biomedicals - 02100940

Crystalline

MP Biomedicals - 05207510

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A44207

Packaging
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - A602925

3-Aminobutyric Acid is one of the three positional isomer of the the chemical compound butryric acid. 3-Aminobutyric Acid is a nonprotein amino acid. 3-Aminobutyric Acid has been shown to be a plant defense primer that suppresses growth of some insect her

REFERENCES

• Hodge, S. et al.: Biocontrol, 56, 699 (2011)
• He, Y.-Y. et al.: 38, 641 (2011)
• Cohen, Y. et al.: Plant Dis., 86, 448 (2011)