| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 8 | Yes |
Popular Name: 2,5-Hexanediol 2,5-Hexanediol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 17299-07-9 , 2935-44-6 , 34338-96-0 , [2935-44-6] , [34338-96-0]
(2S,5S)-(+)-Hexanediol, 99%, 99% ee
2,5-Hexanediol, mixture of isomers
| 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 | -1.32 | -3.06 | 2 | 2 | 0 | 40 | 118.176 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 212 - 215 | Acros Organics |
| BP [°C] | 216 - 218 | Acros Organics |
| Boiling_Point | 216-218? | Alfa-Aesar |
| Boiling_Point | 216-218° | Alfa-Aesar |
| Mp [°C] | 50 - 53 | Acros Organics |
| Melting_Point | 52-54? | Alfa-Aesar |
| Melting_Point | 52-54° | Alfa-Aesar |
| MP | 54 | TCI |
| BP | 71 / 1 | TCI |
| Purity | 95% | Fluorochem |
| Purity | 98% | Fluorochem |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin 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; 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 |
| 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 | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | 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 |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.