| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 16th, 2008 | 10 | No |
Popular Name: Isophorone Isophorone
1,1,3-Trimethyl-3-cyclohexene-5-one; 78-59-1; C14743; Isophorone
3,5,5-Trimethyl-2-cyclohexen-1-one
3,5,5-Trimethyl-3-cyclohexen-1-one
| 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) | 2.11 | 5.44 | -6.56 | 0 | 1 | 0 | 17 | 138.21 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 8 | Acros Organics |
| Melting_Point | 8? | Alfa-Aesar |
| Melting_Point | 8° | Alfa-Aesar |
| BP [°C] | 213 - 214 | Acros Organics |
| BP | 213-214° | Oakwood Chemical |
| BP | 215 | TCI |
| Purity | 97% | APIChem |
| Boiling_Point | 99?/18mm | Alfa-Aesar |
| Boiling_Point | 99°/18mm | Alfa-Aesar |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H351: Suspected of causing cancer | Acros Organics |
| P phrase | P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing | Acros Organics |
| P phrase | P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; 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: Cal | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed. | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed.; R36/37: Irritating to eyes and respiratory system.; R40: Limited evidence of a carcinogenic effect. | Acros Organics |
| S phrase | S13: Keep away from food, drink and animal feedingstuffs. | Acros Organics |
| S phrase | S13: Keep away from food, drink and animal feedingstuffs.; S23: Do not breathe gas/fumes/vapour/spray.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S46: If swallowed, seek medical advice immediately and show this contain | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
