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Butanedioic acid, 2,3-dihydroxy-, (2S,3S)-(CAS No. 147-71-7)

Butanedioic acid, 2,3-dihydroxy-, (2S,3S)- C4H6O6 (cas 147-71-7) Molecular Structure

147-71-7 Structure

Identification and Related Records

【Name】
Butanedioic acid, 2,3-dihydroxy-, (2S,3S)-
【CAS Registry number】
147-71-7
【Synonyms】
(-)-(S,S)-Tartaric acid
(-)-D-Tartaric acid
(2S,3S)-(-)-Tartaric acid
(S,S)-(-)-Tartaric acid
【EINECS(EC#)】
205-695-6
【Molecular Formula】
C4H6O6 (Products with the same molecular formula)
【Molecular Weight】
150.09
【Inchi】
InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
【InChIKey】
FEWJPZIEWOKRBE-JCYAYHJZSA-N
【Canonical SMILES】
C(C(C(=O)O)O)(C(=O)O)O
【MOL File】
147-71-7.mol

Chemical and Physical Properties

【Appearance】
white crystals
【Density】
1.76
【Melting Point】
166-170℃
【Boiling Point】
399.3°Cat760mmHg
【Vapour】
4.93E-08mmHg at 25°C
【Refractive Index】
-12.5 ° (C=5, H2O)
【Flash Point】
210℃
【Alpha】
-12.1 o (C=20, H2O)
【Water】
1394 g/L (20℃)
【Solubilities】
1394 g/L (20 oC)
【Color/Form】
COLORLESS CRYSTALS OR WHITE, CRYSTALLINE POWDER
SLIGHTLY OPAQUE CRYSTALS
【Stability】
Stable. Incompatible with oxidizing agents, bases, reducing agents. Combustible.
【HS Code】
29181200
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:150.08684 [g/mol]
Molecular Formula:C4H6O6
XLogP3-AA:-1.9
H-Bond Donor:4
H-Bond Acceptor:6
Rotatable Bond Count:3
Exact Mass:150.016438
MonoIsotopic Mass:150.016438
Topological Polar Surface Area:115
Heavy Atom Count:10
Formal Charge:0
Complexity:134
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:2
Feature 3D Anion Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:18

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【Hazard Note】

Light Sensitive

【Sensitive】
Light Sensitive
【Formulations/Preparations】
THIS SALT IS ONE OF THE INGREDIENTS IN COMPD JALAP POWDER, FORMERLY IN THE NF.
SALT IS @ LEAST 99.5% PURE.
GRADES: TECHNICAL; NF; FCC.
【Exposure Standards and Regulations】
121.101; LIMITATIONS: GRAS, MISCELLANEOUS AND/OR GENERAL-PURPOSE FOOD ADDITIVE AND AS A SEQUESTRANT.
【Specification】

The D-Tartaric acid, with the cas registry number 147-71-7, has the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid. This is a kind of white crystals, and it is sensitive to light. Besides, it is stable chemically and is incompatible with oxidizing agents, bases, reducing agents. In addition, its product categories are various, including FINE Chemical & INTERMEDIATES; Chiral Compounds; Carboxylic Acids (Chiral); Chiral Building Blocks; for Resolution of Bases; Optical Resolution; Synthetic Organic Chemistry; Chiral chemicals.

The characteristics of this chemical are as follows: (1)ACD/LogP: -1.43; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 71.06; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 26.69 cm3; (13)Molar Volume: 79.5 cm3; (14)Polarizability: 10.58 ×10-24 cm3; (15)Surface Tension: 119.4 dyne/cm; (16)Density: 1.886 g/cm3; (17)Flash Point: 209.4 °C; (18)Enthalpy of Vaporization: 75.13 kJ/mol; (19)Boiling Point: 399.3 °C at 760 mmHg; (20)Vapour Pressure: 4.93E-08 mmHg at 25°C; (21)Exact Mass: 150.016438; (22)MonoIsotopic Mass: 150.016438; (23)Topological Polar Surface Area: 115; (24)Heavy Atom Count: 10; (25)Formal Charge: 0; (26)Complexity: 134.

D-Tartaric acid is mainly present in the form of potassium salt in a variety of plants, fruits. There also a small amount present in free species. In the field of practical application of tartaric acid, they usually mainly use the L(+)tartaric acid or its salts. The industrial way to get L(+)tartaric acid is through fermentation of glucose; raceme fumaric acid can be obtained with the potassium permanganate oxidation.

As to its usage, it is usually applied in many ways. It could be used as colour spectrum analysis reagent and screening agent; It could also used as pharmaceutic resolving agent, food additives, biochemical reagents; It is widely used in food industry, such as beer foaming agent, food acidity regulations, Flavoring agent and also in soft drink, sweet, fruit juice, ferment powder and others.

When you are dealing with this chemical, you should be very careful and then take some measures to protect yourself. Being a kind of irritant chemical to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C(C(C(=O)O)O)(C(=O)O)O
(2)Isomeric SMILES: [C@H]([C@@H](C(=O)O)O)(C(=O)O)O
(3)InChI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
(4)InChIKey: FEWJPZIEWOKRBE-LWMBPPNESA-N

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

REACTION OF TARTARIC ACID, POTASSIUM SODIUM TARTRATE (ROCHELLE SALT), AND POTASSIUM SULFATE, FOLLOWED BY FILTRATION, PURIFICATION, PRECIPITATION, & DRYING
OBTAINED FROM SEDIMENTS IN MANUFACTURE OF WINE, KNOWN AS ARGOLS OR WINE LEES. SALT IS @ LEAST 99.5% PURE.
BY PURIFYING ARGOL OR TARTAR- SUBSTANCE DEPOSITED IN WINE CASKS DURING FERMENTATION OF GRAPE JUICE, WHICH SUBSTANCE CONSISTS OF ABOUT 80% POTASSIUM BITARTRATE.
FROM WINE LEES BY EXTRACTION WITH WATER & CRYSTALLIZATION.
U.S. Exports

(1972) ND
(1975) ND
U.S. Imports

(1972) 1.13X10+9 GRAMS
(1975) 4.57X10+8 GRAMS
U.S. Production

(1972) GREATER THAN 4.54X10+5 GRAMS
(1975) GREATER THAN 4.54X10+5 GRAMS
【Usage】

One of the main acids found in wine. Added to food to give a sour taste and act as an antioxidant.

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