UCSF

ZINC00164445

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 No

Popular Name: Methyl 4,4-dimethyl-3-oxopentanoate Methyl 4,4-dimethyl-3-oxopentanoate

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CAS Numbers: 55107-14-7 , [55107-14-7]

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) 1.01 5.61 -11.63 0 3 0 43 158.197 4 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 67 - 70 (p=13 torr) Acros Organics
Boiling_Point 67-70?/13mm Alfa-Aesar
Boiling_Point 67-70°/13mm Alfa-Aesar
BP 84 / 17 TCI
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0433024B1 IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302: IF ON SKIN; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lense Acros Organics
R phrase 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

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