Amygdalin

• CAS: 29883-15-6
• Catalog Number: ACM29883156
• Category: Material of Cosmetics
• Molecular Weight: 457.43
• Molecular Formula: C20H27NO11
• Description: relieving cough, relieving asthma, anti-inflammatory, relieve pain
• Synonyms: Mandelonitrile-beta-gentiobioside
• IUPAC Name: (2R)-2-Phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
• Canonical SMILES: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
• InChI: InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
• InChI Key: XUCIJNAGGSZNQT-JHSLDZJXSA-N
• Boiling Point: 563.27 °C
• Melting Point: 223-226 °C
• Flash Point: 403.3 °C
• Density: 1.4474 g/cm³
• Appearance: White to off-white powder
• Storage: Sealed in dry, room temperature
• Complexity: 638
• Effective Constituent: amygdalin
• Exact Mass: 457.15841068
• Isomeric SMILES: C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
• Monoisotopic Mass: 457.15841068
• pKa: 12.69±0.70(Predicted)
• Plant Origin: nut of semen armeniacae amarae
• Refractive Index: -40 ° (C=2, H₂O)
• Solubility In Water: 83 g/L
• Topological Polar Surface Area: 202 Ų

Custom Q&A

What is the PubChem CID for amygdalin?

PubChem CID for amygdalin is 656516.

What is the molecular formula of amygdalin?

The molecular formula of amygdalin is C20H27NO11.

What is the molecular weight of amygdalin?

The molecular weight of amygdalin is 457.4 g/mol.

What is the IUPAC name of amygdalin?

The IUPAC name of amygdalin is (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile.

What is the InChI of amygdalin?

The InChI of amygdalin is InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1.

What is the canonical SMILES of amygdalin?

The canonical SMILES of amygdalin is C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O.

What is the CAS number of amygdalin?

The CAS number of amygdalin is 29883-15-6.

What is the ChEBI ID of amygdalin?

The ChEBI ID of amygdalin is CHEBI4619.

What is the XLogP3-AA value of amygdalin?

The XLogP3-AA value of amygdalin is -2.7.

How many hydrogen bond acceptors does amygdalin have?

Amygdalin has 12 hydrogen bond acceptors.

Synthetic Use

Downstream Synthesis Route 1

• 29883-15-6

• 87-74-1

Reference: [1]Bulletin de la Societe Chimique de France,1885,vol. <2> 43,p. 530

Downstream Synthesis Route 2

• 29883-15-6

• 74-90-8

Reference: [1]Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften,1856,p. 679
[2]Justus Liebigs Annalen der Chemie,1837,vol. 22,p. 17

* For details of the synthesis route, please refer to the original source to ensure accuracy.