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Heterocyclic building blocks

Acacipetalin

Also known as Crotononitrile, 2-(beta-D-glucopyranosyloxy)-3-methyl-, 2-(Hexopyranosyloxy)-3-methylbut-2-enenitrile, 2-(beta-D-Glucopyranosyloxy)-3-methylbut-2-enenitrile

CAS 644-68-8Formula C11H17NO6Molar mass 259.26 g/mol
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Acacipetalin chemical structure, C11H17NO6, CAS 644-68-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
644-68-8
Formula
C11H17NO6
Molar mass
259.26 g/mol
HS code
293299
Category
Heterocyclic building blocks

What is Acacipetalin?

Plain description, key identifiers and synonyms

Acacipetalin is a chemical substance with the molecular formula C11H17NO6 and a molar mass of 259.26 g/mol. Its CAS registry number is 644-68-8. The IUPAC name is 3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
CAS number
644-68-8Other or deprecated CAS: 56319-32-5
Molecular formula
C11H17NO6
InChIKey
MYXHDFJISNKPJY-KAMPLNKDSA-N
InChI
InChI=1S/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h7-11,13-16H,4H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1
Canonical SMILES
CC(C)=C(C#N)OC1OC(CO)C(O)C(O)C1O
Isomeric SMILES
CC(=C(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C

Synonyms

  • Crotononitrile, 2-(beta-D-glucopyranosyloxy)-3-methyl-
  • 2-(Hexopyranosyloxy)-3-methylbut-2-enenitrile
  • 2-(beta-D-Glucopyranosyloxy)-3-methylbut-2-enenitrile

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
259.26 g/molcalc.
Exact mass
259.1056 Dacalc.
LogP (octanol/water)
-1.38calc.
Topological polar surface area
123.2 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
3calc.
Heavy atoms
18calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.73calc.
Formal charge
0calc.
Stereocentres
5calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C1CCOCC1

C1CCOCC1

1 ring, 6 atoms, the Tetrahydropyran ring system.

12,069 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Acacipetalin suppliers

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Acacipetalin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Acacipetalin is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Acacipetalin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Acacipetalin, based on the data on this page

What is Acacipetalin?

Acacipetalin is a chemical substance with the molecular formula C11H17NO6 and a molar mass of 259.26 g/mol. Its CAS registry number is 644-68-8. The IUPAC name is 3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile.

What is the CAS number of Acacipetalin?

The CAS registry number of Acacipetalin is 644-68-8. Other or deprecated CAS numbers: 56319-32-5.

What is the molecular formula and weight of Acacipetalin?

The molecular formula of Acacipetalin is C11H17NO6 and its molar mass is 259.26 g/mol.

What is Acacipetalin used for?

Known uses and roles of Acacipetalin include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Acacipetalin hazardous?

No GHS hazard classification for Acacipetalin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Acacipetalin?

Acacipetalin is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Acacipetalin?

Post a free request on CompoundList and suppliers of Acacipetalin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Acacipetalin?

Suppliers quote Acacipetalin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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