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427-49-6

Name alpha-Cyclopentylmandelic acid
CAS 427-49-6
EINECS(EC#) 207-047-8
Molecular Formula C13H16O3
MDL Number MFCD00019296
Molecular Weight 220.26
MOL File 427-49-6.mol
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Chemical Properties

Appearance white to beige powder
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)
form  Solid
pka 3.53±0.25(Predicted)
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)

Safety Data

Hazard Codes  C,Xi
Risk Statements 
R34:Causes burns.
Safety Statements 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
RIDADR  3261
WGK Germany  3
HazardClass  IRRITANT
PackingGroup  III
HS Code  29163990

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