Encyclopedia / Flavor & Fragrance Intermediates / Organic Intermediate / Pharmaceutical Intermediates

D-(+)-MALIC ACID DIMETHYL ESTER

CAS：70681-41-3
MW:162.141
MF：C6H10O5

D-(+)-MALIC ACID DIMETHYL ESTER, with the chemical formula C6H10O5 and CAS registry number 70681-41-3, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as dimethyl (2S)-2-hydroxybutanedioate, is characterized by its ester functional group. It is commonly used as a flavoring agent in the food and beverage industry, providing a fruity and tart taste. D-(+)-MALIC ACID DIMETHYL ESTER is also utilized in the production of pharmaceuticals and cosmetics, serving as a precursor for the synthesis of various compounds. With its versatile properties, this compound plays a significant role in enhancing the sensory experience and functionality of numerous products.

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Names and ldentifier
Properties
Use and Manufacturing
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: D-(+)-MALIC ACID DIMETHYL ESTER

1.2 Synonyms: (2R)-2-Hydroxybutanedioic acid dimethyl ester; (R)-2-Hydroxybutanedioic acid dimethyl ester; (R)-2-Hydroxysuccinic acid dimethyl ester; 1,4-Dimethyl (2R)-2-hydroxybutanedioate; Butanedioic acid, hydroxy-, dimethyl ester, (2R)-; D-(+)-Apple Acid Dimethyl Ester; D-(+)-MALIC ACID DIM; D-(+)-Malic Acid Dimethyl Ester; Dimethyl (R)-2-hydroxysuccinate, Dimethyl D-malate; Dimethyl (R)-2-hydroxybutanedioate;

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1.3 CAS No.: 70681-41-3

1.4 CID: 11062697

1.5 Molecular Formula: C6H10O5

1.6 Inchi: InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m1/s1

1.7 InChkey: YSEKNCXYRGKTBJ-SCSAIBSYSA-N

1.8 Canonical Smiles: COC(=O)CC(C(=O)OC)O

1.9 Isomers Smiles: COC(=O)C[C@H](C(=O)OC)O

2. Properties

2.1 Appearance: Colorless to light yellow liquid

2.2 Storage: 2-8°C

2.3 Chemical Properties: Colorless to light yellow liqui D-(+)-MALIC ACID DIMETHYL ESTERSupplier

2.4 pKa: 11.72±0.20(Predicted)

2.5 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Description

D-(+)-MALIC ACID DIMETHYL ESTER, with the chemical formula C6H10O5, has the CAS number 70681-41-3. It appears as a colorless liquid with a fruity odor. The basic structure of D-(+)-MALIC ACID DIMETHYL ESTER consists of a malic acid molecule with two methyl groups attached to the hydroxyl groups. This compound is soluble in water. Safety information regarding D-(+)-MALIC ACID DIMETHYL ESTER is not available.

Applicable Fields

Food Industry: D-(+)-MALIC ACID DIMETHYL ESTER is used in the food industry as a flavoring agent. Its purpose in this field involves enhancing the taste and aroma of various food products. The mechanism of action in the food industry is based on its ability to provide a fruity flavor profile.

Pharmaceutical Industry: This compound is also utilized in the pharmaceutical industry. Its purpose in this field involves its potential use as an intermediate in the synthesis of various pharmaceutical compounds. The mechanism of action in the pharmaceutical industry depends on the specific application of D-(+)-MALIC ACID DIMETHYL ESTER.

Storage

Conditions: Store in a cool and dry place.

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

70681-41-3Total: 25 Synthesis Route

617-55-0 68 Suppliers

70681-41-3 45 Suppliers

56958-97-5

70681-41-3 45 Suppliers

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7. Precursor and Product

precursor:

25007-54-9

617-55-0

56958-97-5

72229-28-8

83540-94-7

72229-29-9

38115-87-6

product:

112031-10-4

79413-93-7

70005-88-8

3068-00-6

8. Computed Properties

Molecular Weight：162.141g/mol
Molecular Formula：C₆H₁₀O₅
Compound Is Canonicalized：True
Exact Mass：-0.7
XLogP3-AA：162.05282342
Monoisotopic Mass：162.05282342
Complexity：153
Rotatable Bond Count：5
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：72.8
Heavy Atom Count：：11
Defined Atom Stereocenter Count：1
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：AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAADAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==