| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 9 | No |
Popular Name: Itaconic acid Itaconic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1151654-51-1 , 69064-18-2 , 97-65-4
25948-33-8; acrylic acid compound with 2-methylenesuccinic acid (1:1); nsc146443
97-65-4; C00490; Itaconate; Itaconic acid; Methylenesuccinic acid
itaconate; methylenesuccinate(2-); methylenesuccinic acid, ion(2-)
| 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) | -0.34 | 3.92 | -113.77 | 0 | 4 | -2 | 80 | 128.083 | 3 | ↓ |
| Lo Low (pH 4.5-6) | -0.34 | 1.95 | -51.02 | 1 | 4 | -1 | 77 | 129.091 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 165 - 168 | Enamine Building Blocks |
| MP | 165-168° | Oakwood Chemical |
| Melting_Point | 165-169? | Alfa-Aesar |
| Melting_Point | 165-169° | Alfa-Aesar |
| MP | 165...168 | Enamine Building Blocks |
| MP | 166 - 167 | Enamine Building Blocks |
| MP | 167 | TCI |
| Boiling_Point | 268? | Alfa-Aesar |
| Boiling_Point | 268° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99% | Fluorochem |
| UniProt Database Links | DBR_TOBAC; MGM_EUBBA; TMT1_YEAST | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| R phrase | 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 | XI: Irritant | Acros Organics |
