TETRAHYDRO-O-CRESOL
2-Methylcyclohexanone
CAS: 583-60-8
Molecular Formula: C7H12O
TETRAHYDRO-O-CRESOL - Names and Identifiers
| Name | 2-Methylcyclohexanone |
| Synonyms | NSC 524 Sexton B HSDB 2917 AI3-15915 Methylanon 2-Metilcicloesanone TETRAHYDRO-O-CRESOL o-Methylcycloexanone 2-Methylcyclohexanone o-Methylcyclohexanone O-METHYLCYCLOHEXANONE 2-Methyl-cyclohexanon 2-Methyl-1-cyclohexanone Cyclohexanone, 2-methyl- alpha-Methylcyclohexanone (2R)-2-methylcyclohexanone (2S)-2-methylcyclohexanone METHYLCYCLOHEXANONE, 2-(SG) 2-Metilcicloesanone [Italian] 2-Methyl-cyclohexanon [German, Dutch] Cyclohexanone, 2-methyl- (8CI, 9CI) |
| CAS | 583-60-8 |
| EINECS | 209-513-6 |
| InChI | InChI=1/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3/t6-/m0/s1 |
| InChIKey | LFSAPCRASZRSKS-UHFFFAOYSA-N |
TETRAHYDRO-O-CRESOL - Physico-chemical Properties
| Molecular Formula | C7H12O |
| Molar Mass | 112.17 |
| Density | 0.924 g/mL at 25 °C (lit.) |
| Melting Point | -14 °C |
| Boling Point | 162-163 °C (lit.) |
| Flash Point | 116°F |
| JECFA Number | 1102 |
| Water Solubility | Insoluble in water. Soluble in methanol and diethyl ether. |
| Solubility | Soluble in alcohol, ether (Weast, 1986), and many other polar organic solvents includingcyclohexanone. |
| Vapor Presure | 1 at 20 °C (NIOSH, 1997) |
| Appearance | Liquid |
| Color | Clear colorless to very slightly yellow |
| Exposure Limit | TLV-TWA 230 mg/m3 (50 ppm) (ACGIH);STEL 345 mg/m3 (75 ppm); IDLH 2500ppm (NIOSH). |
| BRN | 506751 |
| Storage Condition | Sealed in dry,2-8°C |
| Explosive Limit | 1.2%(V) |
| Refractive Index | n20/D 1.448(lit.) |
TETRAHYDRO-O-CRESOL - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R10 - Flammable R20 - Harmful by inhalation R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S25 - Avoid contact with eyes. S36/37 - Wear suitable protective clothing and gloves. |
| UN IDs | UN 2297 3/PG 3 |
| WGK Germany | 1 |
| RTECS | GW1750000 |
| TSCA | Yes |
| HS Code | 29142200 |
| Hazard Class | 3 |
| Packing Group | III |
| Toxicity | Acute oral LD50 for rats 2,140 mg/kg, rabbits 1 g/kg (quoted, RTECS, 1985). |
TETRAHYDRO-O-CRESOL - Reference Information
| FEMA | 3946 | 2-METHYLCYCLOHEXANONE |
| LogP | 1.54 at 25℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Biological activity | 2-Methylcyclohexanone is an endogenous metabolite. |
| production method | 1. refining method: methylcyclohexanone is prepared by hydrogenation of cresol or dehydrogenation of methylcyclohexanol, containing tetrachyl cyclohexanol And acidic impurities. 2. Preparation method: Dry nitrogen is introduced into a dry reaction bottle equipped with a reflux condenser (containing a calcium chloride drying tube), a dropping funnel, a thermometer and a ventilation tube, 30mL of dry diethyl ether, 4.8g(0.05mol) of 1-methylcyclohexene (2), 0.5g of lithium borohydride, 1mL of diethyl ether solution of boron trifluoride and 5mL of dry diethyl ether mixture are added dropwise, and the addition is completed in about 15min, the reaction temperature was controlled at 25~30 ℃. After adding, continue to stir at room temperature for 2 hours. Slowly add 5mL of water to break down the excess hydride. The solution prepared by 11g(0.037mol) of sodium dichromate dihydrate, 45mL of water and 8.1mL of concentrated sulfuric acid was added dropwise, and the reaction temperature was kept at 25~30 ℃ for 15min. After adding, reflux reaction was 2 hours. Cooling, the organic layer is separated, and the water layer is extracted twice with ether. The ether layer is combined, the saturated sodium chloride solution is washed, and the anhydrous magnesium sulfate is dried. After the ether was distilled carefully, the fraction of 160~164 ℃(63~64 ℃/3.2kPa) was collected to obtain 3.5g of 2-methylcyclohexanone (1) with 63% yield. [1] |
| category | flammable liquid |
| toxicity classification | poisoning |
| acute toxicity | oral administration-rat LD50: 2000 mg/kg; Abdominal cavity-mouse LD50: 200 mg/kg |
| Explosive hazard characteristics | Steam and air can explode when mixed |
| flammability hazard characteristics | flammability; fire scene releases spicy and irritating smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; separate from oxidant storage and transportation |
| fire extinguishing agent | dry powder, carbon dioxide, foam |
| occupational standard | TWA 230 mg/m3; STEL 345 mg/m3 |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
| immediate life-threatening and health concentration | 600 ppm |
Last Update：2024-04-09 02:00:05
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