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147-71-7 structure

D-Tartaric acid

Iupac Name:(2S,3S)-2,3-dihydroxybutanedioic acid
CAS No.:147-71-7
EINECS(EC#): 205-695-6
Molecular Weight:150.09
Molecular Formula:C4H6O6 (isomer)
1. Names and Identifiers
1.1 Synonyms

(S,S)-TARTARIC ACID D-TA TARTARIC ACID TARTARIC ACID [DEXTRO (+)] TARTARIC ACID UNNATURAL TARTARIC ACID, D-(-)- TARTARIC(D-) ACID UNNATURAL TARTARIC ACID

1.2 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
1.3 InChkey
FEWJPZIEWOKRBE-LWMBPPNESA-N
1.4 Canonical Smiles
C(C(C(=O)O)O)(C(=O)O)O
2. 3D Conformer
3. Properties
3.1 Appearance
white crystals
3.2 Density
1,8 g/cm3
3.3 Melting Point
172-174 °C(lit.)
3.4 Boiling Point
191.59°C (rough estimate)
3.5 Refractive Index
-12.5 ° (C=5, H2O)
3.6 Flash Point
210 °C
3.7 Alpha
-12.1 o (C=20, H2O)
3.8 Solubility
1394 g/L (20 oC)
3.9 Color/Form
White
3.10 Stability
Stable. Incompatible with oxidizing agents, bases, reducing agents. Combustible.
3.10 Stability
3.11 HS Code
29181200
3.12 Storage temp
Store in a cool, dry place. Store in a tightly closed container.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
36/37/38
4.3 Safety Statements
26-36/37-37/39-36
4.4 Sensitive
Light Sensitive
4.5 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.
4.6 Exposure Standards and Regulations
121.101; LIMITATIONS: GRAS, MISCELLANEOUS AND/OR GENERAL-PURPOSE FOOD ADDITIVE AND AS A SEQUESTRANT.
4.7 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

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:150.09g/mol
  • Molecular Formula:C4H6O6
  • Compound Is Canonicalized:True
  • Exact Mass:150.016
  • Monoisotopic Mass:150.016
  • Complexity:134
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:115A^2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAI AACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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