| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 8 | No |
111-65-9; C01387; Octane; n-Octane
111-65-9; CPD-148; n-octane; octane
CH3-[CH2]6-CH3; Oktan; n-Oktan; octane
CHEBI:44621; CHEBI:14680; CHEBI:7723; CHEBI:25465; CHEBI:25645
n-Octane, 99+%, Extra Dry, AcroSeal®
| 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) | 4.67 | 2.08 | 0.04 | 0 | 0 | 0 | 0 | 114.232 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 57 | Acros Organics |
| Melting_Point | 57? | Alfa-Aesar |
| Melting_Point | 57° | Alfa-Aesar |
| BP [°C] | 125 - 127 | Acros Organics |
| Boiling_Point | 125-126? | Alfa-Aesar |
| Boiling_Point | 125-126° | Alfa-Aesar |
| Boiling_Point | 126? | Alfa-Aesar |
| Boiling_Point | 126° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 3.37e-03 g/l | DrugBank-experimental |
| UniProt Database Links | ALKB1_ALCBS; ALKB1_PSEAE; ALKB2_ALCBS; ALKB2_PSEAE; ALKB_ACIAD; ALKB_PSEOL; ALKB_PSEPU; CP4A2_RAT; CP4A5_RABIT; CP4A6_RABIT; CP4A7_RABIT; CP4AA_MOUSE; CP4AA_RAT; CP4AB_HUMAN; CP4AE_MOUSE; CP4AE_RAT; CP4AM_HUMAN; CP4AO_PIG; CP4AP_PIG; CPXK_SACEN | ChEBI |
| Patent Database Links | EP0784051; EP0796845; EP0911338; EP0926136; EP0970953; EP1110959; EP1113012; EP1134218; EP1180516; EP1180517; EP1227089; EP1283204; EP1288213; EP1327633; EP1413553; EP1422213; EP1454899; EP1604975; EP1623740; EP1666476; EP1669349; EP1775300; EP1803714; EP | ChEBI |
| Hazard | F: Highly flammable | Acros Organics |
| Hazard | F: Highly flammable; XN: Harmful; N: Dangerous for the environment | Acros Organics |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H410: Very toxic to aquatic life with long lasting effects; H336: May cause drowsiness or dizziness; H304: May be fatal if swallowed and enters airways; H225: Highly flammable liquid and vapor | 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+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT induce vomiting; P273: Avoid release to the environment; P302+ P352: IF ON SKIN: Wash with plenty of soap a | Acros Organics |
| R phrase | R11: Highly flammable. | Acros Organics |
| R phrase | R11: Highly flammable.; R38: Irritating to skin.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R65: Harmful: may cause lung damage if swallowed.; R67: Vapours may cause drowsiness and dizziness. | Acros Organics |
| S phrase | S9: Keep container in a well-ventilated place. | Acros Organics |
| S phrase | S9: Keep container in a well-ventilated place.; S16: Keep away from sources of ignition - No smoking.; S29: Do not empty into drains.; S33: Take precautionary measures against static discharges.; S60: This material and its container must be disposed of as | Acros Organics |
