1,3-Propanediol

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For Research Use Only | Not For Clinical Use

CAT	APS504632
CAS	504-63-2
Structure
MDL Number	MFCD00002949
Synonyms	Trimethylene glycol, 1,3-Propylene glycol, β-Propylene glycol, Susterra, PG, ω-Propanediol, Bio-PDO, 2-Deoxyglycerol, NSC 65426, 1,3-Dihydroxypropane, 1,3-Propylenediol,1,3-Propanediol, Zemea, Zemea propanediol
IUPAC Name	propane-1,3-diol
Molecular Weight	76.09
Molecular Formula	C3H8O2
Canonical SMILES	OCCCO
InChI	InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChI Key	YPFDHNVEDLHUCE-UHFFFAOYSA-N
REAXYS Number	969155

Description	United States Pharmacopeia (USP) Reference Standard
Density	1.053 g/mL at 25 °C (lit.)
Accurate Mass	76.0524
BP	214 °C/760 mmHg (lit.)
Format	Neat
Linear Formula	HO(CH2)3OH
MP	−27 °C (lit.)
Refractive Index	n20/D 1.440 (lit.)
Shipping	Room Temperature
Size	1ML
Storage Conditions	+20°C
Subcategory	Hydrocarbons and petrochemicals, EU Methods
Vapor Pressure	0.8 mmHg ( 20 °C); 9.8 mmHg ( 100 °C)

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Case Study

1,3-Propanediol Is Used for the Synthesis of a Trinuclear Fe(III) Cluster with Strong Antiferromagnetic Properties

Zhang, Qing-Yun, et al. Journal of Molecular Structure 1322 (2025): 140453.

1,3-Propanediol has been successfully employed as a flexible bridging ligand in the synthesis of a novel trinuclear iron(III) coordination complex, Fe₃(μ₃-O)(O₂CPh)₆(H₂L¹)₂(H₂O)·2C₃H₈O₂ (Complex 1). Its molecular flexibility and diol functionality enable the formation of a stable {Fe₃O} triangular core bridged by benzoate ligands. The synthesis involved dissolving sodium benzoate and 1,3-propanediol in acetonitrile, followed by the addition of Fe(NO₃)₃·9H₂O and Dy(NO₃)₃·5H₂O. After filtration and slow crystallization, high-quality single crystals were obtained and characterized via elemental analysis and infrared spectroscopy.
Magnetic studies revealed that 1,3-propanediol-directed complex 1 exhibits strong intramolecular antiferromagnetic coupling between Fe(III) centers, yielding a ground-state spin of S = 1/2. The coupling constant (J₁ = -34 cm⁻¹) was supported by both experimental magnetometry and theoretical calculations. In contrast, replacing 1,3-propanediol with the more rigid ethylene glycol produced a hexanuclear complex (Fe₆) with complete magnetic cancellation (S = 0), highlighting the crucial role of ligand flexibility in controlling cluster nuclearity and spin state.
These findings demonstrate that 1,3-propanediol is a valuable structural and electronic modulator in the synthesis of multinuclear transition metal complexes with tunable magnetic properties, offering significant implications for the design of molecule-based magnetic materials.

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