2,5-dimethylhexa-2,4-dienedioic acid

• ChemBase ID: 112515
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C/C(=C\C=C(/C)\C(=O)O)/C(=O)O
• Canonical SMILES: C/C(=C\C=C(\C(=O)O)/C)/C(=O)O
• InChI: InChI=1S/C8H10O4/c1-5(7(9)10)3-4-6(2)8(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: HVMNFKUBOVSQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhexa-2,4-dienedioic acid; (2E,4E)-2,5-dimethylhexa-2,4-dienedioic acid
• IUPAC Traditional name: 2,5-dimethylhexa-2,4-dienedioic acid; (2E,4E)-2,5-dimethylhexa-2,4-dienedioic acid
• Synonyms: α,α'-DIMETHYL-trans, trans-MUCONIC ACID; 2,5-Dimethyl-2,4-hexadienedioic acid; 2,5-二甲基-2,4-己二烯二酸

Database IDs

• CAS Number: 20514-41-4
• MDL Number: MFCD00014000
• Beilstein Number: 1724400
• PubChem SID: 162106694
• PubChem CID: 5369045

CALCULATED PROPERTIES

• Acid pKa: 4.0761657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89968425
• LogD (pH = 7.4): -4.388972
• Log P: 1.2774023
• Molar Refractivity: 43.6398 cm^3
• Polarizability: 16.091768 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05224493

MP Biomedicals Rare Chemical collection