pentanedioic acid; propane-1,3-diol

• ChemBase ID: 149632
• Molecular Formular: C8H16O6
• Molecular Mass: 208.20904
• Monoisotopic Mass: 208.09468823
• SMILES: C(CC(=O)O)CC(=O)O.C(CO)CO
• Canonical SMILES: OC(=O)CCCC(=O)O.OCCCO
• InChI: InChI=1S/C5H8O4.C3H8O2/c6-4(7)2-1-3-5(8)9;4-2-1-3-5/h1-3H2,(H,6,7)(H,8,9);4-5H,1-3H2
• InChIKey: XJSADXSITAJNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanedioic acid; propane-1,3-diol
• IUPAC Traditional name: glutaric acid; propanediol
• Synonyms: Poly(1,3-propylene glutarate); 聚(1,3-丙烯基戊二酸)

Database IDs

• CAS Number: 52256-48-1
• MDL Number: MFCD00274740
• PubChem SID: 162243795; 24869202
• PubChem CID: 16212988

CALCULATED PROPERTIES

• Acid pKa: 3.7599502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6758623
• LogD (pH = 7.4): -6.028321
• Log P: 0.046085697
• Molar Refractivity: 28.138 cm^3
• Polarizability: 11.171219 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Transition Temperature: Tg -56 °C; Tm 48 °C (DSC at peak)

Safety Information

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

Product Information

• Mol. Weight: average Mn ~5,500; average Mw ~7,100
• Linear Formula: [O(CH2)3O2C(CH2)3CO]n

DETAILS

Sigma Aldrich - 456578

Packaging
10 g in glass bottle