UCSF

ZINC01699964

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 7 Yes

Popular Name: Methylcyclohexane Methylcyclohexane

Find On: PubMed — Wikipedia — Google

CAS Numbers: 10120-28-2 , 108-87-2

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.98 5.47 -0.05 0 0 0 0 98.189 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 126.3 Acros Organics
Melting_Point 126? Alfa-Aesar
Melting_Point 126° Alfa-Aesar
BP 100 TCI
BP [°C] 101 Acros Organics
Boiling_Point 101? Alfa-Aesar
Boiling_Point 101° Alfa-Aesar
Purity 99% Fluorochem
PUBCHEM_PATENT_ID EP0891331A1 IBM Patent Data
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; XN: Harmful; N: Dangerous for the environment Acros Organics
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H336: May cause drowsiness or dizziness; H411: Toxic to aquatic life with long lasting effects; H304: May be fatal if swallowed and enters airways; H225: Highly flammable liquid and vapor Acros Organics
H phrase H336: May cause drowsiness or dizziness Acros Organics
H phrase H336: May cause drowsiness or dizziness; H304: May be fatal if swallowed and enters airways; H315: Causes skin irritation; H411: Toxic to aquatic life with long lasting effects; H225: Highly flammable liquid and vapor 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+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT induce vomiting; P273: Avoid release to the environment; P301+ P312: IF SWALLOWED: Call a POISON CENTER or Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT induce vomiting; P273: Avoid release to the environment; P302+ P352: IF ON SKIN: Wash with plenty of soap a Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R38: Irritating to skin.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R65: Harmful: may cause lung damage if swallowed.; R67: Vapours may cause drowsiness and dizziness. Acros Organics
S phrase S9: Keep container in a well-ventilated place. Acros Organics
S phrase S9: Keep container in a well-ventilated place.; S16: Keep away from sources of ignition - No smoking.; S33: Take precautionary measures against static discharges.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. Acros Organics
PUBCHEM_PATENT_ID WO1999058540A2 IBM Patent Data

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

No pre-computed analogs available. Try a structural similarity search.