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Molecule
Amygdalin
CAS: 29883-15-6 · C20H27NO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29883-15-6
- Molecular Formula
- C20H27NO11
- Molecular Mass
- 457.43 g/mol
Identifiers
CAS Registry Number
29883-15-6
SMILES
N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChI Key
XUCIJNAGGSZNQT-JHSLDZJXSA-N
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
Names and Synonyms
- Amygdalin Synonym
- Benzeneacetonitrile, α-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, (αR)- Synonym
- Amygdalin Synonym
- Benzeneacetonitrile, α-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, (R)- Synonym
- (αR)-α-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]benzeneacetonitrile Synonym
- D-Amygdalin Synonym
- Amygdaloside Synonym
- Mandelonitrile-β-gentiobioside Synonym
- (R)-Amygdalin Synonym
- NSC 15780 Synonym
- (-)-Amygdalin Synonym
- Amygdaloside (disaccharide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.43 g/mol | CAS Common Chemistry |
| 457.4320000000001 g/mol | RDKit | |
| 457.432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Amygdalin | CAS Common Chemistry |
| Canonical SMILES | N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C=3C=CC=CC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XUCIJNAGGSZNQT-JHSLDZJXSA-N | CAS Common Chemistry |
| Melting Point | 223-226 °C | CAS Common Chemistry |
| Name | Amygdalin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 202.32 Ų | RDKit |
| 190.53 Ų | chempirical lib | |
| LogP | -3.108019999999997 | RDKit |
| -3.108 | RDKit | |
| Molar Refractivity | 102.28160000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 457.15841068399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 457.43 g/mol. Edit any field — others recompute live.
