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| Targets |
(+/-)-1,2-Propanediol-d6 is an analytical standard and is not used for studying biological targets. The non-deuterated parent compound, (+/-)-1,2-propanediol (propylene glycol), is a solvent and excipient frequently used in many pharmaceutical and cosmetic formulations to increase the solubility and stability of active ingredients. Propylene glycol is also used as a humectant, antifreeze, and preservative. It does not have a specific pharmacological target but is metabolized in the liver by alcohol dehydrogenase to lactic acid and pyruvic acid, which then enter the citric acid cycle. The deuterated version is not used for activity studies.
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| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
(+/-)-1,2-Propanediol-d6 is not used for in vitro activity studies; it serves exclusively as an analytical internal standard. The non-deuterated parent compound, propylene glycol, is used in cell culture as a cryoprotectant and solvent. At concentrations up to 10% (v/v), it is generally non-toxic to most cell types. Propylene glycol is also used in studies of alcohol metabolism: it is a substrate for alcohol dehydrogenase (ADH), which converts it to lactaldehyde, which is then metabolized to lactic acid. The compound is not typically used for measuring biological activity; its primary role is as an excipient. The deuterated version is added to samples as an internal standard before extraction or analysis. |
| ln Vivo |
(+/-)-1,2-Propanediol-d6 is not intended for in vivo activity studies; it is used exclusively as an internal standard for analytical quantification. The non-deuterated parent compound, propylene glycol, is used in various in vivo settings as a solvent for drug administration (vehicle for oral, intravenous, or topical formulations). When administered to animals, propylene glycol is rapidly absorbed from the gastrointestinal tract and metabolized in the liver. It has low acute toxicity (LD₅0 oral in rats: ~20,000 mg/kg) and is generally recognized as safe (GRAS) as a food additive. The compound has no significant pharmacological effects at typical excipient doses. The deuterated version is not used in these in vivo applications.
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| Enzyme Assay |
For non-cellular assays (analytical quantification), (+/-)-1,2-Propanediol-d6 is prepared as a stock solution in water, methanol, or acetonitrile (10 mg/mL). For LC-MS/MS analysis, a calibration curve for propylene glycol is prepared in human plasma, serum, or pharmaceutical formulations (0.1-1000 ug/mL) with a fixed concentration of the deuterated internal standard (e.g., 10-50 ug/mL). Sample preparation: 50 uL plasma + 10 uL internal standard + 190 uL acetonitrile for protein precipitation. After centrifugation, the supernatant is diluted with water (1:1) and injected onto a HILIC column or a C18 column with a mobile phase of 5 mM ammonium acetate in water and acetonitrile (gradient elution). MRM transitions: propylene glycol 75→57 (or 75→45), propylene glycol-d6 81→63 (or 81→46). For GC-MS analysis, samples can be analyzed directly or after derivatization (e.g., with BSTFA) on a GC column with MS detection. For NMR spectroscopy, the compound is dissolved in deuterated solvents (e.g., D2O, CDCl3) and used as a reference.
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| Cell Assay |
For cell-based assays, (+/-)-1,2-Propanediol-d6 is not used for activity studies. The non-deuterated parent compound, propylene glycol, is used as a cryoprotectant for cell freezing. Cells are suspended in freezing medium containing 5-10% DMSO and 10-50% propylene glycol, and cryopreserved at -80degC or in liquid nitrogen. For metabolism studies, hepatocytes are seeded in 6-well plates (1×10⁶ cells/well) in Williams' Medium E with 10% FBS. Cells are treated with propylene glycol (1-100 mM) for 0-24 hours. Propylene glycol and its metabolites (e.g., lactaldehyde, lactic acid) in culture medium are quantified by LC-MS/MS using propylene glycol-d6 as internal standard. Cell viability is assessed by MTT or LDH release assays at concentrations above 50 mM.
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| Animal Protocol |
For in vivo animal experiments, (+/-)-1,2-Propanediol-d6 is not typically administered to animals as a drug. For pharmacokinetic studies of propylene glycol, rats or mice are administered propylene glycol orally or intravenously (100-1000 mg/kg). Blood samples are collected at multiple time points (0, 0.5, 1, 2, 4, 6, 8, 12, 24 hours). Propylene glycol-d6 (fixed concentration) is added to plasma samples as internal standard before LC-MS/MS analysis. For tissue distribution studies, organs (liver, kidney, muscle) are harvested and homogenized. For metabolism studies, urine is collected in metabolic cages. The deuterated standard is used to quantify propylene glycol levels. Propylene glycol is rapidly absorbed and eliminated, with a half-life of 2-4 hours in rats.
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| ADME/Pharmacokinetics |
(+/-)-1,2-Propanediol-d6 has a molecular weight of 82.13, a density of 1.118 g/mL at 25degC, a boiling point of 187degC, a melting point of -60degC, and a flash point of 103degC. The compound is a colorless to light yellow liquid with a logP of -0.9, indicating high hydrophilicity. It is highly soluble in water (250 mg/mL, approximately 3044 mM) and in organic solvents such as ethanol, methanol, and DMSO. The six deuterium atoms provide a mass shift of +6 Da, enabling clear differentiation from non-deuterated 1,2-propanediol (MW 76.09). The compound should be stored as a liquid at room temperature, protected from moisture and light. It is stable under normal storage conditions for years.
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| Toxicity/Toxicokinetics |
(+/-)-1,2-Propanediol-d6 is a stable isotope-labeled compound with minimal toxicity at analytical concentrations (ng-ug per sample). The non-deuterated parent compound, propylene glycol, has low acute toxicity (oral LD₅0 in rats: 20,000 mg/kg). It is generally recognized as safe (GRAS) by the FDA for use as a direct food additive and pharmaceutical excipient. In high doses (e.g., >1 g/kg), propylene glycol may cause mild central nervous system depression and hyperosmolality. However, when used as an internal standard, the amount is negligible and poses no toxicity risk. Standard laboratory safety precautions for handling organic solvents should be followed. The compound is non-radioactive and safe for use in research laboratories.
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| References | |
| Additional Infomation |
(+/-)-1,2-Propanediol-d6 is an analytical standard and research tool, not an approved drug. No clinical trials have been conducted with the deuterated version for therapeutic purposes. The non-deuterated parent compound, (+/-)-1,2-propanediol (propylene glycol), is an FDA-approved pharmaceutical excipient and GRAS food additive. It is widely used as a solvent, humectant, preservative, and cryoprotectant in pharmaceutical, cosmetic, and food products. It is also used as an antifreeze agent and as a solvent in drug formulations. (+/-)-1,2-Propanediol-d6 is used exclusively as an internal standard for quantitative analysis of propylene glycol and related diols by LC-MS, GC-MS, and NMR spectroscopy in research and quality control settings. Applications include pharmaceutical development, food safety testing, environmental monitoring, and metabolic studies. Available for research use only.
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| Molecular Formula |
C3H2D6O2
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| Molecular Weight |
82.13
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| Exact Mass |
82.09
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| CAS # |
52910-80-2
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| Related CAS # |
(±)-1,2-Propanediol;57-55-6
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| PubChem CID |
71309005
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.118 g/mL at 25ºC
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| Boiling Point |
187ºC(lit.)
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| Melting Point |
-60ºC(lit.)
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| Flash Point |
103ºC
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| LogP |
-0.9
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
5
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| Complexity |
20.9
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(CO)O
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| InChi Key |
DNIAPMSPPWPWGF-LIDOUZCJSA-N
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| InChi Code |
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/i1D3,2D2,3D
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| Chemical Name |
1,1,2,3,3,3-hexadeuteriopropane-1,2-diol
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
H2O: 250 mg/mL (3043.95 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 12.1758 mL | 60.8791 mL | 121.7582 mL | |
| 5 mM | 2.4352 mL | 12.1758 mL | 24.3516 mL | |
| 10 mM | 1.2176 mL | 6.0879 mL | 12.1758 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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