3-ethyl-3-methylpentanedioic acid

• ChemBase ID: 108819
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CCC(C)(CC(=O)O)CC(=O)O
• Canonical SMILES: CCC(CC(=O)O)(CC(=O)O)C
• InChI: InChI=1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: XAWFHZMTJUGGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-methylpentanedioic acid
• IUPAC Traditional name: 3-ethyl-3-methylpentanedioic acid
• Synonyms: β-ETHYL-β-METHYLGLUTARIC ACID; 3-Ethyl-3-methylpentanedioic acid; 3-Ethyl-3-methylglutaric acid; 3-乙基-甲基戊烷二酸; 3-乙基-3-甲基戊二酸

Database IDs

• CAS Number: 5345-01-7
• EC Number: 226-294-2
• MDL Number: MFCD00020494
• PubChem SID: 162106195; 24879497
• PubChem CID: 79290

CALCULATED PROPERTIES

• Acid pKa: 4.1427784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.981405
• LogD (pH = 7.4): -4.485549
• Log P: 1.0777205
• Molar Refractivity: 41.7627 cm^3
• Polarizability: 16.595043 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: HO2CCH2C(CH3)(CH2CH3)CH2CO2H

DETAILS

MP Biomedicals - 05208858

MP Biomedicals Rare Chemical collection