diethylpropanedioic acid

• ChemBase ID: 145761
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: CCC(CC)(C(=O)O)C(=O)O
• Canonical SMILES: CCC(C(=O)O)(C(=O)O)CC
• InChI: InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: LTMRRSWNXVJMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethylpropanedioic acid
• IUPAC Traditional name: propanedioic acid, diethyl-
• Synonyms: Diethylmalonic acid; 二乙基丙二酸

Database IDs

• CAS Number: 510-20-3
• EC Number: 208-111-8
• MDL Number: MFCD00004202
• Beilstein Number: 1768554
• PubChem SID: 24854813; 162239963
• PubChem CID: 68185

CALCULATED PROPERTIES

• Acid pKa: 2.4904482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2525864
• LogD (pH = 7.4): -2.4171717
• Log P: 1.6570207
• Molar Refractivity: 37.2653 cm^3
• Polarizability: 14.779827 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131 °C(lit.)
• Flash Point: 141.8 °F; 61 °C

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: 98%
• Linear Formula: (C2H5)2C(COOH)2

DETAILS

Sigma Aldrich - 246549

Packaging
25 g in poly bottle