hex-3-enedioic acid

• ChemBase ID: 104923
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: OC(=O)C/C=C/CC(=O)O
• Canonical SMILES: OC(=O)C/C=C/CC(=O)O
• InChI: InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)
• InChIKey: YHGNXQAFNHCBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-enedioic acid; (3E)-hex-3-enedioic acid
• IUPAC Traditional name: hex-3-enedioic acid; 3-hexenedioic acid
• Synonyms: trans-3-DIHYDROMUCONIC ACID; 2-Butene-1,4-dicarboxylic acid; trans-3-Hexenedioic acid; Dihydromuconic acid; trans-β-Hydromuconic acid; 2-丁烯-1,4-二羧酸; 二氢黏康酸; 反式-3-己烯二酸; 反式-β-氢黏康酸

Database IDs

• CAS Number: 4436-74-2
• EC Number: 224-648-0
• MDL Number: MFCD00002785
• Beilstein Number: 1723581
• PubChem SID: 24895483; 162091763
• PubChem CID: 5351896

CALCULATED PROPERTIES

• Acid pKa: 3.774003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5824986
• LogD (pH = 7.4): -5.9432063
• Log P: 0.12873271
• Molar Refractivity: 33.8556 cm^3
• Polarizability: 12.716628 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-196 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: HO2CCH2CH=CHCH2CO2H

DETAILS

MP Biomedicals - 02157731

(2-Butene-1,4-dicarboxylic acid; trans-3-Hexenedioic acid)
Crystalline

Sigma Aldrich - H17856

Packaging
10 g in glass bottle