| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 8 | Yes |
Popular Name: 3-Methyl-2-cyclohexen-1-one 3-Methyl-2-cyclohexen-1-one
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1193-18-6 , [1193-18-6]
| 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) | 1.46 | 4.47 | -6.78 | 0 | 1 | 0 | 17 | 110.156 | 0 | ↓ |
| Ref Reference (pH 7) | 1.46 | 4.5 | -4.47 | 0 | 1 | 0 | 17 | 110.156 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 197 | TCI |
| BP [°C] | 199 - 200 | Acros Organics |
| Boiling_Point | 199-200? | Alfa-Aesar |
| Boiling_Point | 199-200° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| PUBCHEM_PATENT_ID | EP0858458A1; US5750129; US5917034; WO1997016444A1 | IBM Patent Data |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled; H319: Causes serious eye 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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R | 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: Irritating to eyes. | 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 |
