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1,3-Propanediol,2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-(CAS No. 126-58-9)

1,3-Propanediol,2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)- C10H22O7 (cas 126-58-9) Molecular Structure

126-58-9 Structure

Identification and Related Records

【CAS Registry number】
HSDB 5610
NSC 65881
【Molecular Formula】
C10H22O7 (Products with the same molecular formula)
【Molecular Weight】
【Canonical SMILES】
【Isomers smiles】
【MOL File】

Chemical and Physical Properties

Off-white, free flowing powder.
【Melting Point】
【Boiling Point】
4.77E-14mmHg at 25°C
【Refractive Index】
【Flash Point】
0.29 g/100 mL (20℃)
0.29 g/100 mL (20 oC)
White glistening hexagonal plates from aqueous alcohol
White crystals
Stable under normal temperatures and pressures.
【HS Code】
【Storage temp】
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
Specific optical rotation: -10.8 at 25 deg C/D (c = 2.2); +15.1 deg at 26 deg C/D in 6N HCl (38 mols HCl per mol leucine); +7.6 deg at 20 deg C/D in 3N NaOH (30 mols NaOH per mol leucine). Molecular rotation: +21.0 deg at /D (5NHCl); +29.5 deg /D (glacial acetic acid)
MASS: 27147 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
UV: 1-113 (Phillip et al., Organic Electronic Spectral Data, John Wiley & Sons, New York))
Raman: 427 (Sadtler Research Laboratories spectral collection)
【Computed Properties】
Molecular Weight:131.17292 [g/mol]
Molecular Formula:C6H13NO2
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:131.094629
MonoIsotopic Mass:131.094629
Topological Polar Surface Area:63.3
Heavy Atom Count:9
Formal Charge:0
Isotope Atom Count:0
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:3

Safety and Handling

【Safety Statements 】

Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 1
HS Code: 29094919

【Exposure Standards and Regulations】
L-Leucine is a food additive permitted for direct addition to food for human consumption, as long as 1) the quantity of the substance added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) any substance intended for use in or on food is of appropriate food grade and is prepared and handled as a food ingredient.
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: leucine is included in weight control drug products.
Leucine used as a nutrient and/or dietary supplement in animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice.

?Dipentaerythritol (CAS NO.126-58-9) is also named as 1,3-Propanediol, 2,2'-(oxybis(methylene))bis(2-(hydroxymethyl)- ; Bis(pentaerythritol) ; Dipentek ; HSDB 5610 ; NSC 65881?; 2,2,2',2'-Tetrakis(hydroxymethyl)-3,3'-oxydipropan-1-ol?.?Dipentaerythritol (CAS NO.126-58-9) is white crystalline powder.

【Octanol/Water Partition Coefficient】
log Kow = -1.52
【Disposal Methods】
SRP: Criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
SRP: At the time of review, regulatory criteria for small quantity disposal are subject to significant revision, however, household quantities of waste pharmaceuticals may be managed as follows: Mix with wet cat litter or coffee grounds, double bag in plastic, discard in trash.
SRP: Expired or waste pharmaceuticals shall carefully take into consideration applicable DEA, EPA, and FDA regulations. It is not appropriate to dispose by flushing the pharmaceutical down the toilet or discarding to trash. If possible return the pharmaceutical to the manufacturer for proper disposal being careful to properly label and securely package the material. Alternatively, the waste pharmaceutical shall be labeled, securely packaged and transported by a state licensed medical waste contractor to dispose by burial in a licensed hazardous or toxic waste landfill or incinerator.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Hydrolysis of protein (edestin, hemoglobin, zein), organic synthesis from the alpah-bromo acid.
By bromination followed by amination of isocaproic acid; via the acetamidomalonic ester; by isolation from gluten, casein, keratin; from hydantoin.
U.S. Production

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. Year Production Range (pounds) 1986 10 thousand - 500 thousand 1990 No Reports 1994 10 thousand - 500 thousand 1998 No Reports 2002 No Reports

In paints & coatings.

Biomedical Effects and Toxicity

【Therapeutic Uses】
Branched chain amino acid (BCAA)-enriched protein or amino acid mixtures and, in some cases, BCAA alone, have been used in the treatment of a variety of metabolic disorders. These amino acids have received considerable attention in efforts to reduce brain uptake of aromatic amino acids and to raise low circulating levels of BCAA in patients with chronic liver disease and encephalopathy. They have also been used in parenteral nutrition of patients with sepsis and other abnormalities.
/Experimental Therapy/ There have been several reports of clinical trials in which groups of healthy humans, in most cases trained athletes, were given high doses of leucine by intravenous infusion. Most of the studies involved a single dose of the amino acid. These trials measured physical and mental performance, the impact on blood levels of other amino acids, and in one case, of insulin and glucose output.
/Experimental Therapy/ This study was designed to evaluate the effects of enriching an essential amino acid (EAA) mixture with leucine on muscle protein metabolism in elderly and young individuals. Four (2 elderly and 2 young) groups were studied before and after ingestion of 6.7 g of EAAs. EAAs were based on the composition of whey protein [26% leucine (26% Leu)] or were enriched in leucine [41% leucine (41% Leu)]. A primed, continuous infusion of L-[ring-2H5]phenylalanine was used together with vastus lateralis muscle biopsies and leg arteriovenous blood samples for the determinations of fractional synthetic rate (FSR) and balance of muscle protein. FSR increased following amino acid ingestion in both the 26% (basal: 0.048 +/- 0.005%/hr; post-EAA: 0.063 +/- 0.007%/hr) and the 41% (basal: 0.036 +/- 0.004%/hr; post-EAA: 0.051 +/- 0.007%/hr) Leu young groups (p < 0.05). In contrast, in the elderly, FSR did not increase following ingestion of 26% Leu EAA (basal: 0.044 +/- 0.003%/hr; post-EAA: 0.049 +/- 0.006%/hr; p > 0.05) but did increase following ingestion of 41% Leu EAA (basal: 0.038 +/- 0.007%/hr; post-EAA: 0.056 +/- 0.008%/hr; p < 0.05). Similar to the FSR responses, the mean response of muscle phenylalanine net balance, a reflection of muscle protein balance, was improved (p < 0.05) in all groups, with the exception of the 26% Leu elderly group ... Increasing the proportion of leucine in a mixture of EAA can reverse an attenuated response of muscle protein synthesis in elderly but does not result in further stimulation of muscle protein synthesis in young subjects. [Katsanos, CS, et al; Am J Physiol Endocrinol Metab 291 (2): 381-7 (2006). Available from, as of March 23, 2010:]
【Biomedical Effects and Toxicity】
Although the free amino acids dissolved in the body fluids are only a very small proportion of the body's total mass of amino acids, they are very important for the nutritional and metabolic control of the body's proteins. ... Although the plasma compartment is most easily sampled, the concentration of most amino acids is higher in tissue intracellular pools. Typically, large neutral amino acids, such as leucine and phenylalanine, are essentially in equilibrium with the plasma. Others, notably glutamine, glutamic acid, and glycine, are 10- to 50-fold more concentrated in the intracellular pool. Dietary variations or pathological conditions can result in substantial changes in the concentrations of the individual free amino acids in both the plasma and tissue pools.
Comparison of the Pool Sizes of Free and Protein-Bound Amino Acids in Rat Muscle Indispensable amino acids Protein (umol/g Wet Weight) Free (umol/g Wet Weight) Protein Free Ratio (umol/g Wet Weight) Histidine 26 0.39 67 Isoleucine 50 0.16 306 Leucine 109 0.20 556 Lysine 58 1.86 31 Methionine 36 0.16 225 Phenylalanine 45 0.07 646 Threonine 60 1.94 31 Valine 83 0.31 272
A kinetic modeling of leucine plasma concentration changes is proposed to describe the plasma leucine reduction rate during continuous extracorporeal removal therapy (CECRT) in neonates with maple syrup urine disease. Data were obtained from seven neonates using a bicompartmental model for the best fitted curve of plasma leucine decrease during CECRT. During the first 3 hr, leucine plasma levels decreased according to an exponential curve: [Leu](t) = [Leu](i) x 0.95 x 10(-0.09t) where [Leu](t) is the leucine plasma level (umol/L) at time t (hr) during CECRT and [Leu](I) is the initial plasma level. From hr 4 to the end of CECRT, a second exponential curve was observed: [Leu](t) = [Leu](i) x 0.74 x 10(-0.05t). Plasma leucine levels obtained from three other neonates were similar to those predicted by the model. The apparent distribution volumes for leucine that correspond to the two exponential equations obtained were calculated from the leucine mass removal collected in the spent dialysate and ultrafiltrate. The distribution volume was 34 +/- 3% of body weight during the first 3 h of CECRT and 72 +/- 7% from hr 4 to the end of CECRT. These figures are similar to known values for the extracellular water compartment and for total body water in the newborn. The findings suggest that leucine handling during CECRT is similar to that of nonprotein-bound small-molecular-weight solutes such as urea. [Jouvet P, et al; Pediatr Res 58 (2): 278-82 (2005). Available from, as of March 23, 2010:] PubMed Abstract
The transport of L-leucine by two human breast cancer cell lines has been examined. L-leucine uptake by MDA-MB-231 and MCF-7 cells was via a BCH-sensitive, Na+ -independent pathway. L-leucine uptake by both cell lines was inhibited by L-alanine, D-leucine and to a lesser extent by L-lysine but not by L-proline. Estrogen (17beta-estradiol) stimulated L-leucine uptake by MCF-7 but not by MDA-MB-231 cells. L-leucine efflux from MDA-MB-231 and MCF-7 cells was trans-stimulated by BCH in a dose-dependent fashion. The effect of external BCH on L-leucine efflux from both cell types was almost abolished by reducing the temperature from 37 to 4 degrees C. There was, however, a significant efflux of L-leucine under zero-trans conditions which was also temperature-sensitive. L-glutamine, L-leucine, D-leucine, L-alanine, AIB and L-lysine all trans-stimulated L-leucine release from MDA-MB-231 and MCF-7 cells. In contrast, D-alanine and L-proline had little or no effect. The anti-cancer agent melphalan inhibited L-leucine uptake by MDA-MB-231 cells but had no effect on L-leucine efflux. Quantitative real-time PCR revealed that LAT1 mRNA was approximately 200 times more abundant than LAT2 mRNA in MCF-7 cells and confirmed that MDA-MB-231 cells express LAT1 but not LAT2 mRNA. LAT1 mRNA levels were higher in MCF-7 cells than in MDA-MB-231 cells. Furthermore, LAT1 mRNA was more abundant than CD98hc mRNA in both MDA-MB-231 and MCF-7 cells. The results suggest that system L is the major transporter for L-leucine in both MDA-MB-231 and MCF-7 cells. It is possible that LAT1 may be the major molecular correlate of system L in both cell types. However, not all of the properties of system L reflected those of LAT1/LAT2/CD98hc. [Shennan DB, et al; Biochim Biophysica Acta 1664 (2): 206-16 (2004). Available from, as of March 23, 2010:] PubMed Abstract
This study determined the effect of nutritional supplementation throughout endurance exercise on whole-body leucine kinetics (leucine rate of appearance [Ra], oxidation [Ox], and nonoxidative leucine disposal [NOLD]) during recovery. Five trained men underwent a 2 hr run at 65% VO(2max), during which a carbohydrate (CHO), mixed protein-carbohydrate (milk), or placebo (PLA) drink was consumed. Leucine kinetics were assessed during recovery using a primed, continuous infusion of 1-(13)C leucine. Leucine Ra and NOLD were lower for milk than for PLA. Ox was higher after milk-supplemented exercise than after CHO or PLA. Although consuming milk during the run affected whole-body leucine kinetics, the benefits of such a practice for athletes remain unclear ... [Miller SL, et al; Int J Sport Nutr Exerc Metab 17 (5): 456-67 (2007). Available from, as of March 23, 2010:] PubMed Abstract
To evaluate the role of blood cells in interorgan amino acid transport and in the estimates of regional protein turnover, ... the effects of plasma vs. whole blood sampling on regional leucine kinetics in postabsorptive humans /was studied/. Studies were carried out by combining the arteriovenous difference technique with the measurement of (4)C- and (15)N-leucine isotope exchange across the human kidney, the splanchnic area, and the leg. In the kidney, whole blood-derived rates of leucine-carbon appearance, disappearance, and net balance (NB) were greater (by 3-15 times; p PubMed Abstract

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