3058-01-3

Name 3-Methyladipic acid
CAS 3058-01-3
EINECS(EC#) 221-293-3
Molecular Formula C7H12O4
MDL Number MFCD00002804
Molecular Weight 160.17
MOL File 3058-01-3.mol
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Chemical Properties

Appearance white fine crystalline powder
Melting point  100-102 °C (lit.)
Boiling point  230 °C/30 mmHg (lit.)
density  1.197
refractive index  1.4336 (estimate)
Fp  171 °C
storage temp.  Store at -20°C
solubility  DMF: 14 mg/ml; DMSO: 12 mg/ml; Ethanol: 5 mg/ml; PBS (pH 7.2): 5 mg/ml
form  powder to crystal
pka 4.66±0.10(Predicted)
color  White to Almost white
Water Solubility  198.7g/L(25.9 ºC)
InChI 1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKey SYEOWUNSTUDKGM-UHFFFAOYSA-N
SMILES CC(CCC(O)=O)CC(O)=O
CAS DataBase Reference 3058-01-3(CAS DataBase Reference)

Safety Data

Hazard Codes  Xi
Risk Statements 
R36/37/38:Irritating to eyes, respiratory system and skin .
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37:Wear suitable protective clothing and gloves .
WGK Germany  3
HS Code  29171990
Storage Class 11 - Combustible Solids
Hazard Classifications Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

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