(S)-2,2-Dimethyl-1,3-dioxolane-4-methanol p-toluenesulfonate structure

3D Mol Similar

(S)-2,2-Dimethyl-1,3-dioxolane-4-methanol p-toluenesulfonate

: Iupac Name：[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate; CAS No.: 23735-43-5; Molecular Weight：286.342; Modify Date.: 2023-04-08 14:49; Introduction:
(S)-2,2-Dimethyl-1,3-dioxolane-4-methanol p-toluenesulfonate, with the chemical formula C12H18O5S and CAS registry number 23735-43-5, is a compound known for its use as a protecting group in organic synthesis. This compound, also referred to as (S)-4-Methoxy-2,2-dimethyl-1,3-dioxolane p-toluenesulfonate, is characterized by its dioxolane and p-toluenesulfonate functional groups. It is commonly used to protect alcohols and phenols during chemical reactions, preventing unwanted side reactions. The (S)-configuration of this compound indicates that it has a specific stereochemistry, which can influence its reactivity and interactions with other molecules. Overall, (S)-2,2-Dimethyl-1,3-dioxolane-4-methanol p-toluenesulfonate plays a crucial role in organic synthesis by providing a reliable method for temporary protection of hydroxyl groups.
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1. Names and Identifiers

: 1.1 Name; (S)-2,2-Dimethyl-1,3-dioxolane-4-methanol p-toluenesulfonate; 1.2 Synonyms; (S)-(+)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATE (S)-(+)-2,2-DIMETHYL-4-(HYDROXYMETHYL)-1,3-DIOXOLANE-P-TOLUENESULFONATE (S)-(+)-2,2-DIMETHYL-4-(HYDROXYMETHYL)-1,3-DIOXOLANE-P-TOLUENSULFONATE (S)-(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate (S)-2,2-DIMETHYL-1,3-DIOXOLANE-4-METHANOL-4-METHYLBENZENESULFONATE (S)-2,2-DIMETHYL-4-(HYDROXYMETHYL)-1,3-DIOXOLANE-P-TOLUENESULFONATE (S)-O-ISOPROPYLIDENE GLYCEROL TOSYLATE 2,3-ISOPROPYLIDENE-SN-GLYCEROL 1-TOSYLATE L-(+)-1,2-Isopropylideneglycerol 3-(p-Toluenesulfonate); View all

1.3 CAS No.: 23735-43-5

1.4 CID: 2723760

1.5 Molecular Formula: C13H18O5S (isomer)

1.6 Inchi: InChI=1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1

1.7 InChIkey: SRKDUHUULIWXFT-NSHDSACASA-N

1.8 Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(C)C

1.9 Isomers Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2COC(O2)(C)C

2. Properties

2.1 Density: 1.208

2.1 Melting point: 29-31 °C

2.1 Boiling point: 400.1 °C at 760 mmHg

2.1 Refractive index: 1.5055-1.5075

2.1 Flash Point: 195.8 °C

2.1 Precise Quality: 286.08700

2.1 PSA: 70.21000

2.1 logP: 2.93260

2.1 Appearance: clear yellow to red-brown oily liquid

2.2 Storage: -20℃

2.3 Chemical Properties: white to light yellow crystal powde (S)-2,2-Dimethyl-1,3-dioxolane-4-methanol p-toluenesulfonateSupplier

2.4 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-36-37/39

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

23735-43-5Total: 13 Synthesis Route

98-59-9 190 Suppliers

23735-43-5 30 Suppliers

Literatures:
Journal of Biological Chemistry, , vol. 170, p. 337
Yield: null

4306-35-8 8 Suppliers

23735-43-5 30 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 102, # 20 p. 6304 - 6311
Yield: null

51704-66-6

23735-43-5 30 Suppliers

Literatures:
Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , # 18 p. 2395 - 2398
Yield: null

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7. Precursor and Product

precursor:

14347-78-5

141656-30-6

141656-36-2

50765-70-3

4306-35-8

119970-97-7

40519-00-4

22323-82-6

98-59-9

22323-80-4

77-76-9

15042-01-0

51704-66-6

View all

product :

23735-44-6

74923-97-0

143393-27-5

22195-47-7

144256-11-1

50765-70-3

133242-30-5

8. Computational chemical data

Molecular Weight: 286.342g/mol
Molecular Formula: C₁₃H₁₈O₅S
Compound Is Canonicalized: True
XLogP3-AA: 1.8
Exact Mass: 286.08749484
Monoisotopic Mass: 286.08749484
Complexity: 390
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 70.2
Heavy Atom Count: 19
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: AAADceBwOABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgQAAAAADBSg2AIyCYAABAKAAiBCAHBCAEAgAAAIiBgAAIgZICKAERCiIAAhgAAOiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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(S)-2,2-Dimethyl-1,3-dioxolane-4-methanol p-toluenesulfonate CAS 23735-43-5

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(S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-ylmethyl p-toluenesulfonate

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10. Realated Product Infomation

7305-59-1 2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATE

23788-74-1 (R)-(-)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YLMETHYL P-TOLUENESULFONATE

1023815-74-8 (1-HYDROXYMETHYL-3,3-DIMETHOXYCYCLOBUTYL)METHANOL BISP-TOLUENESULFONATE

14347-78-5 (R)-(-)-2,2-Dimethyl-1,3-dioxolane-4-methanol

22323-82-6 (S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-methanol

74300-14-4 (RS)-2,2-Dimethyl-1,3-dioxolane-4-methanol-d5

3969-61-7 (2,2-DIMETHYL-[1,3]DIOXOLAN-4-YL)-(5-HYDROXYMETHYL-2,2-DIMETHYL-[1,3]DIOXOLAN-4-YL)-METHANOL

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