| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 25th, 2006 | 7 | Yes |
Popular Name: 2-Cyclohexen-1-one 2-Cyclohexen-1-one
1-cyclohexen-3-one; 2-cyclohexenone; 3-oxocyclohexene; cyclohex-2-enone; cyclohexen-3-one
2-Cyclohexen-1-one; 930-68-7; C02395; Cyclohex-2-enone
2-Cyclohexen-1-one; 930-68-7; CPD-282; cyclohex-2-enone
| 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) | 1.15 | 3.81 | -6.7 | 0 | 1 | 0 | 17 | 96.129 | 0 | ↓ |
| Ref Reference (pH 7) | 0.91 | 3.87 | -4.62 | 0 | 1 | 0 | 17 | 96.129 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 53 | Acros Organics |
| Melting_Point | 53? | Alfa-Aesar |
| Melting_Point | 53° | Alfa-Aesar |
| Boiling_Point | 167-169? | Alfa-Aesar |
| Boiling_Point | 167-169° | Alfa-Aesar |
| BP [°C] | 168 | Acros Organics |
| BP | 171 | TCI |
| BP | 171-173° | Oakwood Chemical |
| Purity | 97% | Fluorochem |
| UniProt Database Links | DBR2_ARTAN; NAMA_BACSU | ChEBI |
| Patent Database Links | EP0823426; EP1085016; EP1839653; US2004102527; US2004115810; US2004132829; US2006252839; WO2005002582; WO2006012683 | ChEBI |
| PUBCHEM_PATENT_ID | EP0880579A2; US6153576 | IBM Patent Data |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H310: Fatal in contact with skin; H330: Fatal if inhaled; H302: Harmful if swallowed; H226: Flammable liquid and vapor | 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; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse c | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R23/24: Toxic by inhalation and in contact with skin.; R36: Irritating to eyes.; R10: Flammable. | 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.; S45: In case of accident or if you feel unwell, seek medical advice immediat | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| PUBCHEM_PATENT_ID | US6160080 | IBM Patent Data |
| PUBCHEM_PATENT_ID | WO1993007128A1 | IBM Patent Data |
| PUBCHEM_PATENT_ID | WO1997020823A2 | IBM Patent Data |
