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alpha-Cyclopentylmandelic acid Structure

alpha-Cyclopentylmandelic acid

Chemical Properties

Melting point 144-150 °C
Boiling point 110 °C (0.5 mmHg)
Density  1.247±0.06 g/cm3(Predicted)
storage temp.  Sealed in dry,Room Temperature
solubility  Chloroform (Slightly), Methanol (Slightly)
pka 3.53±0.25(Predicted)
form  Solid
color  White to pale brown
InChI InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
InChIKey WFLUEQCOAQCQLP-UHFFFAOYSA-N
SMILES C(C1CCCC1)(C1C=CC=CC=1)(O)C(=O)O
LogP 2.770 (est)
CAS DataBase Reference 427-49-6(CAS DataBase Reference)
FDA UNII XY6HY5ZM28

Safety

Symbol(GHS) GHS hazard pictogramsGHS hazard pictograms
Signal wordDanger
Hazard statements H315-H318-H335
Precautionary statements P280-P305+P351+P338+P310
Hazard Codes  C,Xi
Risk Statements  34-41-37/38
Safety Statements  45-36/37/39-26-39
RIDADR  3261
WGK Germany  3
HazardClass  IRRITANT
PackingGroup  III
HS Code  29163990
NFPA 704:
0
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