2-methylpropane-1,3-diol; pentanedioic acid

• ChemBase ID: 137442
• Molecular Formular: C9H18O6
• Molecular Mass: 222.23562
• Monoisotopic Mass: 222.1103383
• SMILES: CC(CO)CO.C(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)O.OCC(CO)C
• InChI: InChI=1S/C5H8O4.C4H10O2/c6-4(7)2-1-3-5(8)9;1-4(2-5)3-6/h1-3H2,(H,6,7)(H,8,9);4-6H,2-3H2,1H3
• InChIKey: BVKFPKVZLBTAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane-1,3-diol; pentanedioic acid
• IUPAC Traditional name: 1,3-propanediol, 2-methyl-; glutaric acid
• Synonyms: Poly(2-methyl-1,3-propylene glutarate), hydroxy terminated; 羟基封端的聚(2-甲基-1,3-丙烯戊二酸)

Database IDs

• MDL Number: MFCD00217683
• PubChem SID: 162231704
• PubChem CID: 16212800

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

• Boiling Point: >315.6 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.15 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472
• Viscosity: 193-215 poise(25 °C)(lit.)

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 ~2,040
• Acid Value: ≤0.3 mg KOH/g
• Hydroxyl Value: 52-58 mg KOH/g
• Linear Formula: H[OCH2CH(CH3)CH2O2C(CH2)3CO]nOCH2CH(CH3)CH2OH

DETAILS

Sigma Aldrich - 431028

Application
Prepolymer for urethanes and polyesters.
Features and Benefits
Fluid oligomer, pourable at room temperature. Improves hydrolytic stability of urethanes.
Physical form
Dihydroxy functional oligomer.