| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 9th, 2004 | 5 | No |
Popular Name: CROTONALDEHYDE CROTONALDEHYDE
2-Butenal; 4170-30-3; C19377; Crotonaldehyde
Crotonaldehyde, 99+%, AcroSeal§4
Crotonaldehyde, predominantly trans
| 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) | 1.03 | 2.62 | -6.26 | 0 | 1 | 0 | 17 | 70.091 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 74 | Acros Organics |
| Melting_Point | 76? | Alfa-Aesar |
| Melting_Point | 76° | Alfa-Aesar |
| BP [°C] | 101 - 103 | Acros Organics |
| Boiling_Point | 103-104? | Alfa-Aesar |
| Boiling_Point | 103-104° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 6.65e+01 g/l | DrugBank-experimental |
| UniProt Database Links | AHR_ECOLI; FUCA_METJA; GAPOR_PYRFU; LADH_METJA; YAHK_ECOLI | ChEBI |
| PUBCHEM_PATENT_ID | EP0078462A1; US4472191 | IBM Patent Data |
| Hazard | F: Highly flammable | Acros Organics |
| Hazard | F: Highly flammable; T+: Very toxic; N: Dangerous for the environment | Acros Organics |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H318: Causes serious eye damage; H341: Suspected of causing genetic defects; H373: May cause damage to organs through prolonged or repeated exposure; H311: Toxic in contact with skin; H335: May cause respiratory irritation; H | Acros Organics |
| Target | Hypoxia-inducible factor 1-alpha(Q16665)&Tumor necrosis factor(P01375)&Nitric oxide synthase, inducible(P35228)&Caspase-3(P42574)&Bcl2 antagonist of cell death(Q92934) | Herbal Ingredients Targets |
| 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; P310: Immediately call a POISON CENTER or doctor/physician; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present | Acros Organics |
| R phrase | R11: Highly flammable. | Acros Organics |
| R phrase | R11: Highly flammable.; R24/25: Toxic in contact with skin and if swallowed.; R26: Very toxic by inhalation.; R37/38: Irritating to respiratory system and skin.; R41: Risk of serious damage to eyes.; R48/22: Harmful : danger of serious damage to health by | 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.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.