| Identification | Back Directory | [Name]
ACACIPETALIN | [CAS]
644-68-8 | [Synonyms]
ACACIPETALIN
Acacipetaline
2-(β-D-Glucopyranosyloxy)-3-methyl-2-butenenitrile
2-Butenenitrile, 2-(β-D-glucopyranosyloxy)-3-methyl- | [Molecular Formula]
C11H17NO6 | [MOL File]
644-68-8.mol | [Molecular Weight]
259.26 |
| Chemical Properties | Back Directory | [Melting point ]
176-177 °C | [Boiling point ]
511.8±50.0 °C(Predicted) | [density ]
1.40±0.1 g/cm3(Predicted) | [pka]
12.73±0.70(Predicted) | [InChI]
InChI=1/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-/s3 | [InChIKey]
MYXHDFJISNKPJY-QMZTYGJBNA-N | [SMILES]
C(#N)/C(/O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=C(\C)/C |&1:4,5,7,9,11,r| |
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