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| CAS No.: | 1123-25-7 |
|---|---|
| Name: | 1-METHYL-1-CYCLOHEXANECARBOXYLIC ACID |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C8H14O2 |
| Molecular Weight: | 142.198 |
| Synonyms: | 1-Methyl-1-cyclohexanecarboxylicacid;1-Methylcyclohexanecarboxylic acid;1-Methylcyclohexylcarboxylic acid; |
| EINECS: | 214-371-3 |
| Density: | 1.037 g/cm3 |
| Melting Point: | 36-39 °C(lit.) |
| Boiling Point: | 234 °C at 760 mmHg |
| Flash Point: | 114 °C |
| Appearance: | WHITE TO YELLOW CRYSTALS OR CRYSTALLINE POWDER |
| Hazard Symbols: |
 Xi
|
| Safety: | 24/25 |
| PSA: | 37.30000 |
| LogP: | 2.04140 |
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Specification
The Cyclohexanecarboxylicacid, 1-methyl-, with the CAS registry number 1123-25-7, is also known as 1-Methyl-1-cyclohexanecarboxylicacid and 1-Methylcyclohexanecarboxylic acid. It belongs to the product categories of Carboxylic Acids; Ring Systems; C8; Carbonyl Compounds. Its EINECS registry number is 214-371-3. This chemical's molecular formula is C8H14O2 and molecular weight is 142.2. What's more, its IUPAC name is 1-Methylcyclohexane-1-carboxylic acid. When you are dealing with this chemical, you should be very careful. This chemical is toxic in contact with skin and if swallowed.
Physical properties about Cyclohexanecarboxylicacid, 1-methyl- are: (1) ACD/LogP: 2.32; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.66; (4) ACD/LogD (pH 7.4): -0.11; (5) ACD/BCF (pH 5.5): 7.48; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 95.67; (8) ACD/KOC (pH 7.4): 1.62; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 26.3 Å2; (13) Index of Refraction: 1.471; (14) Molar Refractivity: 38.39 cm3; (15) Molar Volume: 137.1 cm3; (16) Polarizability: 15.21×10-24 cm3; (17) Surface Tension: 37.4 dyne/cm; (18) Density: 1.037 g/cm3; (19) Flash Point: 114 °C; (20) Enthalpy of Vaporization: 51.85 kJ/mol; (21) Boiling Point: 234 °C at 760 mmHg; (22) Vapour Pressure: 0.0188 mmHg at 25 °C.
Use of Cyclohexanecarboxylicacid, 1-methyl-: it is used to produce other chemicals. For example, it is used to produce Methylbenzene. The reaction occurs with reagent H2 at temperature of 330 °C. The yield is 60 %. And the reaction equation is as followed:
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C1(C)CCCCC1
(2) InChI: InChI=1/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
(3) InChIKey: REHQLKUNRPCYEW-UHFFFAOYAN
The toxicity data is as follows:
| mouse | LD50 | intraperitoneal | 860 mg/kg (860 mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Neuropharmacology. Vol. 24, Pg. 427, 1985. Link to PubMed |
| mouse | LD50 | intravenous | 840 mg/kg (840 mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Neuropharmacology. Vol. 24, Pg. 427, 1985. Link to PubMed |