(S)-(+)-(2,2-DIMETHYL-[1,3]-DIOXOLAN-4-YL)-METHYLAMINE structure

3D Mol Similar

(S)-(+)-(2,2-DIMETHYL-[1,3]-DIOXOLAN-4-YL)-METHYLAMINE

: Iupac Name：[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine; CAS No.: 82954-65-2; Molecular Weight：131.175; Modify Date.: 2022-11-07 00:53

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1. Names and Identifiers

: 1.1 Name; (S)-(+)-(2,2-DIMETHYL-[1,3]-DIOXOLAN-4-YL)-METHYLAMINE; 1.2 Synonyms; 1-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methanamine

1.3 CAS No.: 82954-65-2

1.4 CID: 2733884

1.5 Molecular Formula: C6H13NO2 (isomer)

1.6 Inchi: InChI=1S/C6H13NO2/c1-6(2)8-4-5(3-7)9-6/h5H,3-4,7H2,1-2H3/t5-/m0/s1

1.7 InChIkey: HXOYWCSTHVTLOW-YFKPBYRVSA-N

1.8 Canonical Smiles: CC1(OCC(O1)CN)C

1.9 Isomers Smiles: CC1(OC[C@@H](O1)CN)C

2. Properties

2.1 Density: 1.012

2.1 Boiling point: 147-148°C/14mm

2.1 Flash Point: 57.6 °C

2.1 Precise Quality: 131.09500

2.1 PSA: 44.48000

2.1 logP: 0.79690

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: 22-37/38-41-43

3.1 Safety Statements: 26-36/37/39

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. Synthesis Route

82954-65-2Total: 8 Synthesis Route

1707-77-3 173 Suppliers

82954-65-2 8 Suppliers

Literatures:
Danklmaier, Johann; Hoenig, Helmut Liebigs Annalen der Chemie, 1988 , p. 1149 - 1154
Yield: null

85820-82-2 3 Suppliers

82954-65-2 8 Suppliers

Literatures:
Schmidt, Ulrich; Meyer, Regina; Leitenberger, Volker; Lieberknecht, Albrecht; Griesser, Helmut Journal of the Chemical Society, Chemical Communications, 1991 , # 5 p. 275 - 277
Yield: ~82%

22323-82-6 136 Suppliers

82954-65-2 8 Suppliers

Literatures:
Doboszewski, Bogdan; Groaz, Elisabetta; Herdewijn, Piet European Journal of Organic Chemistry, 2013 , # 22 p. 4804 - 4815
Yield: null

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6. Precursor and Product

precursor:

85820-82-2

117465-48-2

23788-74-1

1707-77-3

185996-33-2

22323-82-6

15186-48-8

109208-40-4

product :

61278-21-5

14437-88-8

57090-45-6

7. Computational chemical data

Molecular Weight: 131.175g/mol
Molecular Formula: C₆H₁₃NO₂
Compound Is Canonicalized: True
XLogP3-AA: -0.5
Exact Mass: 131.094628657
Monoisotopic Mass: 131.094628657
Complexity: 103
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 44.5
Heavy Atom Count: 9
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: AAADccBiMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACBThgAYCCABABAAAAAAAAAAAAAAAAAAAAIAAAAATAAAAAAAjAAACEAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==