| Identification | Back Directory | [Name]
3,5,5-TRIMETHYLCYCLOHEXANE-1,2-DIONE | [CAS]
4883-60-7 | [Synonyms]
Fema no. 3459
2-Hydroxyisophorone
2-HYDROXY-3,5,5-TRIMETHYL-2-CYCLOHEXENONE
2-HYDROXY-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE
2-Hydroxy-3，5，5-trimethylcyclohex-2-en-1-one
2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-
3,5,5-Trimethyl-1,2-cyclohexanedione
2-Hydroxyisophorone | [EINECS(EC#)]
1312995-182-4 | [Molecular Formula]
C9H14O2 | [MDL Number]
MFCD02181023 | [MOL File]
4883-60-7.mol | [Molecular Weight]
154.21 |
| Chemical Properties | Back Directory | [Melting point ]
89-90°C | [Boiling point ]
100°C/13mmHg(lit.) | [density ]
1.044±0.06 g/cm3(Predicted) | [FEMA ]
3459 | 2-HYDROXY-3,5,5-TRIMETHYL-2-CYCLOHEXENONE | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
neat | [pka]
9.15±0.40(Predicted) | [color ]
White to Almost white | [Odor]
at 10.00 % in dipropylene glycol. phenolic woody dry nutty tobacco spicy clean powdery | [Odor Type]
woody | [JECFA Number]
426 | [BRN ]
1932034 | [InChI]
InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 | [InChIKey]
DWGZTTFGUFHAJX-UHFFFAOYSA-N | [SMILES]
C1(=O)CC(C)(C)CC(C)=C1O | [LogP]
1.84 |
| Hazard Information | Back Directory | [Chemical Properties]
Colorless to pale yellow solid. Melting point 90-91°C, boiling range 90-100°C (2000 Pa). Found naturally in burley tobacco. | [Occurrence]
Reported found in burley tobacco. | [Definition]
ChEBI: Enol-3,5,5-Trimethyl-1,2-cyclohexanedione is a member of cyclohexenones. | [Synthesis Reference(s)]
Journal of the American Chemical Society, 103, p. 686, 1981 DOI: 10.1021/ja00393a040 |
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