| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 9 | No |
Popular Name: Citraconic acid Citraconic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 498-23-7 , 498-24-8 , [498-23-7]
(2E)-2-METHYLBUT-2-ENEDIOIC ACID
2-butenedioic acid, 2-methyl-, (2Z)-
2-Methylmaleate; 2-methylmaleate; Citraconate
2-Methylmaleate; 498-23-7; C02226; Citraconate; Citraconic acid; Methylmaleic acid
| 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) | -0.13 | 2.55 | -127.37 | 0 | 4 | -2 | 80 | 128.083 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.59e+01 g/l | DrugBank-experimental |
| Mp [°C] | 88 - 92 | Acros Organics |
| Melting_Point | 88-91? | Alfa-Aesar |
| Melting_Point | 88-91° | Alfa-Aesar |
| Purity | 95% | Fluorochem |
| Patent Database Links | EP1057808; EP1767184; EP1816116; US2005164963; US2005249784; US2006002991; US2007264208; WO2007101059; WO2007106597 | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation | Acros Organics |
| UniProt Database Links | HACA_METJA; HACB_METJA; LEUC_METJA; LEUD_METJA | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | 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.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
