butanedioic acid; propane-1,3-diol

• ChemBase ID: 150395
• Molecular Formular: C7H14O6
• Molecular Mass: 194.18246
• Monoisotopic Mass: 194.07903817
• SMILES: C(CO)CO.C(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(=O)O.OCCCO
• InChI: InChI=1S/C4H6O4.C3H8O2/c5-3(6)1-2-4(7)8;4-2-1-3-5/h1-2H2,(H,5,6)(H,7,8);4-5H,1-3H2
• InChIKey: OXSQDJLFMPMKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanedioic acid; propane-1,3-diol
• IUPAC Traditional name: propanediol; succinic acid
• Synonyms: Poly(1,3-propylene succinate); 聚(1,3-丙烯琥珀酸)

Database IDs

• CAS Number: 28158-21-6
• MDL Number: MFCD00284213
• PubChem SID: 162244556; 24869199
• PubChem CID: 16212987

CALCULATED PROPERTIES

• Acid pKa: 3.5541666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5536554
• LogD (pH = 7.4): -5.4738803
• Log P: -0.39848298
• Molar Refractivity: 23.537 cm^3
• Polarizability: 9.383458 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Transition Temperature: Tm 51 °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 Mw ~9,500 by GPC
• Linear Formula: [O(CH2)3O2CCH2CH2CO]n

DETAILS

Sigma Aldrich - 456551

Packaging
10 g in glass bottle