| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 2nd, 2006 | 15 | No |
Popular Name: 3-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one 3-Methyl-4-(2,6,6-trimethylcyclo…
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CAS Numbers: 127-51-5 , 7388-22-9 , [127-51-5]
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one
3-Methyl-a-ionone;Cetone alpha;FEMA 2714;Isomethyl-a-ionone
alpha-ISOMETHYL IONONE BRI FCC
alpha-Isomethylionone, 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) | 4.16 | 8.36 | -3.98 | 0 | 1 | 0 | 17 | 206.329 | 2 | ↓ |
| Ref Reference (pH 7) | 4.16 | 8.32 | -3.55 | 0 | 1 | 0 | 17 | 206.329 | 2 | ↓ |
| Ref Reference (pH 7) | 4.16 | 8.27 | -5.14 | 0 | 1 | 0 | 17 | 206.329 | 2 | ↓ |
| Ref Reference (pH 7) | 4.16 | 8.31 | -5.32 | 0 | 1 | 0 | 17 | 206.329 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H332: Harmful if inhaled; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| 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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray. | Acros Organics |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
