UCSF

ZINC00159361

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 9 Yes

Popular Name: 4,4-Dimethyl-3-oxopentanenitrile 4,4-Dimethyl-3-oxopentanenitrile

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CAS Numbers: 59997-51-2 , [59997-51-2]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.64 4.35 -12.56 0 2 0 41 125.171 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 126 / 15 TCI
Mp [°C] 66 - 72 Acros Organics
Melting_Point 66-70? Alfa-Aesar
Melting_Point 66-70° Alfa-Aesar
MP 68 TCI
MP 68-71° Oakwood Chemical
MP 68-71°C Fluorochem
Purity 99% Fluorochem
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H319: Causes serious eye irritation; H332: Harmful if inhaled; H302: Harmful if swallowed; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )