Glucose pentaacetate

Iupac Name：[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate

Molecular Weight：390.341

Modify Date.: 2022-10-28 10:08

Introduction: D-Glucose pentaacetate was reported to stimulate insulin release in rat pancreatic islets. Only α-D-glucose pentaacetate caused an immediate increase in insulin output. The β-anomer of D-glucose pentaacetate first transiently inhibited insulin release, this initial effect being followed by a secondary rise in secretory rate. View more+

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1. Names and Identifiers

1.1 Name: Glucose pentaacetate
1.2 Synonyms: [(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate 1,2,3,4,6-Penta-O-acetyl-a-D-glucopyranose 1,2,3,4,6-Penta-O-acetyl-α-D-glucopyranose 1,2,3,4,6-Tetra-O-acetyl-α-D-glucopyranoside 2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl acetate A-D-Glucose pentaacetate alpha-D-Glucose pentaacetate EINECS 210-073-2 Glucopyranose, pentaacetate, α-D- MFCD00064071 NSC 119335 NSC 9290 Pentaacetyl-α-D-glucopyranose Pentaacetyl-α-D-glucose Penta-O-acetyl-α-D-glucopyranose α-D-(+)-Glucose pentaacetate α-D-Glucopyranose pentaacetate α-D-Glucopyranose, 1,2,3,4,6-pentaacetate α-D-Glucopyranose, pentaacetate α-D-Glucopyranosyl pentaacetate α-D-Glucose pentaacetate

1.3 CAS No.: 604-68-2

1.4 CID: 2723636

1.5 EINECS(EC#): 210-073-2

1.6 Molecular Formula: C16H22O11 (isomer)

1.7 Inchi: InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1

1.8 InChkey: LPTITAGPBXDDGR-LJIZCISZSA-N

1.9 Canonical Smiles: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

1.10 Isomers Smiles: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

2. Properties

2.1 Density: 1.3

2.1 Melting point: 109-113℃

2.1 Boiling point: 452

2.1 Refractive index: 105.5 ° (C=1.5, MeOH)

2.1 Flash Point: 196

2.1 Precise Quality: 390.11600

2.1 PSA: 140.73000

2.1 logP: -0.36740

2.1 Solubility: chloroform: 0.1?g/mL, clear, colorless

2.2 Appearance: odorless white powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to light yellow crystal powde

2.5 Color/Form: White to off-white

2.6 Water Solubility: Insoluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 3 companies. For more detailed information, please visit ECHA C&L website

Of the 2 notification(s) provided by 2 of 3 companies with hazard statement code(s):

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501

3.2 Purification Methods: Crystallise it from MeOH, EtOH or three recrystallisations from 95% EtOH.[Wolfrom & Thompson Methods in Carbohydrate Chemistry II 212 1963, Academic Press, Beilstein 17/7 V318.] Glucose pentaacetateSupplier

3.3 Usage: D-Glucose pentaacetate was reported to stimulate insulin release in rat pancreatic islets. Only α-D-glucose pentaacetate caused an immediate increase in insulin output. The β-anomer of D-glucose pentaacetate first transiently inhibited insulin release, this initial effect being followed by a secondary rise in secretory rate.

4. Safety and Handling

4.1 Hazard Codes: Xn; Xi

4.1 Risk Statements: R21

4.1 Safety Statements: S24/25

4.1 WGK Germany: 3

4.1 Safety: Safety Information of Pentaacetyl-alpha-D-glucose (CAS NO.604-68-2):
Hazard Codes: Xn,Xi
Risk Statements: 21-36/38-46-62-63
21: Harmful in contact with skin
36: Irritating to the eyes
38: Irritating to the skin
46: May cause heritable genetic damage
61: May cause harm to the unborn child
62: Possible risk of impaired fertility
Safety Statements: 24/25-53-36/37-26-25
24: Avoid contact with skin
25: Avoid contact with eyes
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37: Wear suitable gloves
53: Avoid exposure - obtain special instruction before use
WGK Germany: 3

4.2 Specification: Pentaacetyl-alpha-D-glucose , its CAS NO. is 604-68-2, the synonyms are EINECS 210-073-2 ; NSC 119335 ; NSC 9290 ; alpha-D-Glucopyranose pentaacetate ; alpha-D-Glucose pentaacetate ; alpha-D-Glucopyranose, 1,2,3,4,6-pentaacetate .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

604-68-2Total: 92 Synthesis Route

50-99-7 475 Suppliers

604-69-3 193 Suppliers

604-68-2 140 Suppliers

Literatures:
EP1544207 A1, ; Page/Page column 10 ;
Yield: null

604-69-3 193 Suppliers

604-68-2 140 Suppliers

Literatures:
Patil, Basanagoud S.; Babu, Vommina V. Suresh Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004 , vol. 43, # 6 p. 1288 - 1291
Yield: ~90%

108-24-7

604-68-2 140 Suppliers

Literatures:
Monatshefte fuer Chemie, , vol. 50, p. 324,326
Yield: null

View all

8. Precursor and Product

precursor:

88204-85-7

75-36-5

604-69-3

572-09-8

172847-87-9

81336-89-2

75172-83-7

92567-54-9

4291-69-4

81342-44-1

110-86-1

2873-29-2

108-22-5

50-99-7

117253-13-1

115969-49-8

97-30-3

132871-94-4

View all

product :

25593-72-0

67909-25-5

14581-85-2

2106-10-7

572-09-8

155-58-8

74808-10-9

85618-19-5

98854-16-1

85618-26-4

85618-21-9

141998-21-2

98854-15-0

35023-96-2

139437-39-1

13350-45-3

85618-20-8

18997-57-4

19879-84-6

13992-25-1

View all

9. Computational chemical data

Molecular Weight: 390.341g/mol
Molecular Formula: C₁₆H₂₂O₁₁
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 390.11621151
Monoisotopic Mass: 390.11621151
Complexity: 599
Rotatable Bond Count: 11
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 11
Topological Polar Surface Area: 141
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 5
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: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAIAACQCAAAAAAAAAAAAAAAAAARAAIAAAAiAAAFAAAGAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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