UCSF

ZINC02003169

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 10 No

Popular Name: 2,3,4,5-Tetramethylcyclopent-2-enone 2,3,4,5-Tetramethylcyclopent-2-e…

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CAS Numbers: 34103-90-7 , 54458-61-6 , [54458-61-6]

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) 2.45 2.24 -6.28 0 1 0 17 138.21 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 100 (p=30 torr) Acros Organics
Purity 95% Fluorochem
Purity 96% Fluorochem
Boiling_Point 99-100?/30mm Alfa-Aesar
Boiling_Point 99-100°/30mm Alfa-Aesar
PUBCHEM_PATENT_ID EP1057835A1; EP1057836A1; EP1057837A1; EP1057839A1; US5414173; US5856258; WO1998016311A1; WO1999011648A1 IBM Patent Data
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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