| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 23rd, 2006 | 8 | No |
Popular Name: Methyl acetoacetate Methyl acetoacetate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 105-45-3 , 107694-22-4 , 20577-61-1 , 34136-04-4 , 63289-97-4
2-Butenoic acid, 3-hydroxy-, methyl ester (9CI)
3-Buten-2-one, 4-hydroxy-4-methoxy-, (3E)- (9CI)
| 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) | -0.32 | 3.82 | -13.31 | 0 | 3 | 0 | 43 | 116.116 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.21 | 0.4 | -40.67 | 1 | 3 | -1 | 53 | 115.108 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.21 | 0.51 | -40.22 | 1 | 3 | -1 | 53 | 115.108 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 28 | Acros Organics |
| Melting_Point | 80? | Alfa-Aesar |
| Melting_Point | 80° | Alfa-Aesar |
| BP [°C] | 169 - 170 | Acros Organics |
| BP | 169-170°/70mm | Oakwood Chemical |
| BP | 170 | TCI |
| Boiling_Point | 170? | Alfa-Aesar |
| Boiling_Point | 170° | Alfa-Aesar |
| Purity | 98% | Fluorochem |
| Purity | 99% | Fluorochem |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| P phrase | P280: Wear protective gloves/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing | Acros Organics |
| R phrase | 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 |
| Hazard | XI: Irritant | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.