4,4,6-trimethyl-2-cyclohexen-1-one
natural substances and extractives
| 2D: |
 |
| 3D: |
|
| CAS Number: |
13395-73-8
|
| ECHA EC Number: |
236-480-5 |
| FDA UNII: |
Search |
| Category: |
natural substances and extractives |
| IUPAC Name: |
4,4,6-trimethyl-2-cyclohexen-1-one |
| InChI : |
InChI=1/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h4-5,7H,6H2,1-3H3 |
| Std.InChI: |
InChI=1S/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h4-5,7H,6H2,1-3H3 |
| InChIKey : |
PLXVUZMJQPEWPH-UHFFFAOYAS |
| Std.InChIKey: |
PLXVUZMJQPEWPH-UHFFFAOYSA-N |
| SMILES : |
CC1CC(C=CC1=O)(C)C |
| Molar Refractivity : |
41.43 ± 0.3 cm3 (est) |
| Parachor : |
347.9 ± 6.0 cm3 (est) |
| Index of Refraction : |
1.448 ± 0.02 (est) |
| Surface Tension : |
25.6 ± 3.0 dyne/cm (est) |
| Density : |
0.893 ± 0.06 g/cm3 (est) |
| Polarizability : |
16.42 ± 0.5 10-24cm3 (est) |
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 192.00 to 193.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.486000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 164.00 °F. TCC ( 73.33 °C. ) |
| logP (o/w): | 1.642 (est) |
| Soluble in: |
| | alcohol |
| | water, 638.9 mg/L @ 25 °C (est) |
| Insoluble in: |
| | water |
Safety Information:
| |
| Hazards identification |
| |
| Classification of the substance or mixture |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) |
| None found. |
| GHS Label elements, including precautionary statements |
| |
| Pictogram | |
| |
| Hazard statement(s) |
| None found. |
| Precautionary statement(s) |
| None found. |
| Oral/Parenteral Toxicity: |
| Not determined |
| Dermal Toxicity: |
skin-rabbit LD50 1 ml/kg
National Technical Information Service. Vol. OTS0534671
|
| Inhalation Toxicity: |
| Not determined |
Safety in Use Information:
| Category: |
| natural substances and extractives |
| Recommendation for 4,4,6-trimethyl-2-cyclohexen-1-one usage levels up to: |
| | not for fragrance use. |
| |
| Recommendation for 4,4,6-trimethyl-2-cyclohexen-1-one flavor usage levels up to: |
| | not for flavor use. |
Potential Blenders and core components :
Occurrence (nature, food, other):
Synonyms:
| 4,4,6- | trimethyl cyclohex-2-en-1-one |
| 4,4,6- | trimethyl-2-cyclohexenone |
| 4,4,6- | trimethylcyclohex-2-en-1-one |
