4-methyl-2-hexanone
natural substances and extractives
| 2D: |
 |
| 3D: |
|
| CAS Number: |
105-42-0
|
| FDA UNII: |
91FRP8DB78 |
| Category: |
natural substances and extractives |
| IUPAC Name: |
4-methyl-2-hexanone |
| InChI : |
InChI=1/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3 |
| Std.InChI: |
InChI=1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3 |
| InChIKey : |
XUPXMIAWKPTZLZ-UHFFFAOYAJ |
| Std.InChIKey: |
XUPXMIAWKPTZLZ-UHFFFAOYSA-N |
| SMILES : |
CCC(C)CC(=O)C |
| Molar Refractivity : |
34.46 ± 0.3 cm3 (est) |
| Parachor : |
313.0 ± 4.0 cm3 (est) |
| Index of Refraction : |
1.401 ± 0.02 (est) |
| Surface Tension : |
23.9 ± 3.0 dyne/cm (est) |
| Density : |
0.806 ± 0.06 g/cm3 (est) |
| Polarizability : |
13.66 ± 0.5 10-24cm3 (est) |
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Melting Point: | 144.00 to 145.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 138.00 to 139.00 °C. @ 760.00 mm Hg (est) |
| Vapor Pressure: | 6.619000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 88.00 °F. TCC ( 31.00 °C. ) (est) |
| logP (o/w): | 1.840 (est) |
| Soluble in: |
| | alcohol |
| | water, 4057 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: |
| Not determined |
| Inhalation Toxicity: |
| Not determined |
Safety in Use Information:
| Category: |
| natural substances and extractives |
| Recommendation for 4-methyl-2-hexanone usage levels up to: |
| | not for fragrance use. |
| |
| Recommendation for 4-methyl-2-hexanone flavor usage levels up to: |
| | not for flavor use. |
Potential Blenders and core components :
Occurrence (nature, food, other):
Synonyms:
| 2- | hexanone, 4-methyl- |
| | methyl 2-methyl butyl ketone |
| | methyl 2-methylbutyl ketone |
| 4- | methyl hexan-2-one |
| 4- | methylhexan-2-one |
