2-butylpropanedioic acid

• ChemBase ID: 146508
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: CCCCC(C(=O)O)C(=O)O
• Canonical SMILES: CCCCC(C(=O)O)C(=O)O
• InChI: InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
• InChIKey: MCRZWYDXIGCFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylpropanedioic acid
• IUPAC Traditional name: butyl malonic acid
• Synonyms: Butylmalonic acid; 2-Butylmalonic acid; 丁基丙二酸

Database IDs

• CAS Number: 534-59-8
• EC Number: 208-602-7
• MDL Number: MFCD00002673
• PubChem SID: 162240703; 24846534
• PubChem CID: 10801

CALCULATED PROPERTIES

• Acid pKa: 2.4848864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3654779
• LogD (pH = 7.4): -2.460755
• Log P: 1.545575
• Molar Refractivity: 37.3653 cm^3
• Polarizability: 14.779827 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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+%; 99%
• Linear Formula: CH3(CH2)3CH(CO2H)2

DETAILS

Sigma Aldrich - 101133

Packaging
5 g in glass bottle