| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 8 | No |
Popular Name: 4-Oxopentanoic acid 4-Oxopentanoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 117425-95-3 , 123-76-2 , 5743-49-7 , 591-64-0 , [5743-49-7]
3-Pentenoic acid, 4-hydroxy- (9CI)
5743-49-7; Calcium levulinate (USP); Calcium levulinate dihydrate; D03298
LEVULINIC ACID CALCIUM SALT DIHYDRATE
| 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) | -0.35 | 3.53 | -44.86 | 0 | 3 | -1 | 57 | 115.108 | 3 | ↓ |
| Lo Low (pH 4.5-6) | -0.35 | 1.55 | -7.09 | 1 | 3 | 0 | 54 | 116.116 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.39e+02 g/l | DrugBank-experimental |
| BP [°C] | 245 - 246 | Acros Organics |
| Boiling_Point | 245-246? | Alfa-Aesar |
| Boiling_Point | 245-246° | Alfa-Aesar |
| Melting_Point | 26-31? | Alfa-Aesar |
| Melting_Point | 26-31° | Alfa-Aesar |
| MP | 30-33° | Oakwood Chemical |
| Mp [°C] | 33 - 35 | Acros Organics |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Hazard | C: Corrosive | Acros Organics |
| Patent Database Links | EP0962459; EP1709960; EP1710249; EP1745791; US2001031489; US2003082830; US2004110966; US2004116685; US2005118691; US2005171374; US2007243218; US2008242721; WO2005058856; WO2007123800; WO2008117060 | ChEBI |
| H phrase | H314: Causes severe skin burns and eye damage | Acros Organics |
| H phrase | H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear 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 r | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R34: Causes burns. | 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 |
