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| CAS No.: | 5292-21-7 |
|---|---|
| Name: | Cyclohexylacetic acid |
| Molecular Structure: | |
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| Formula: | C8H14O2 |
| Molecular Weight: | 142.198 |
| Synonyms: | 2-Cyclohexylaceticacid;Cyclohexylacetic acid;NCI 204816;NSC 2159; |
| EINECS: | 226-132-0 |
| Density: | 1.025 g/cm3 |
| Melting Point: | 28-32 °C(lit.) |
| Boiling Point: | 245 °C at 760 mmHg |
| Flash Point: | 123.9 °C |
| Solubility: | Slightly soluble in water |
| Appearance: | White to pale yellow low melting solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 37/38-41-36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.04140 |
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Specification
The CAS register number of Cyclohexaneacetic acid is 5292-21-7. It also can be called as Cyclohexylacetic acid and the IUPAC name about this chemical is 2-cyclohexylacetic acid. The molecular formula about this chemical is C8H14O2 and the molecular weight is 142.20. It belongs to the following product categories which include Acids and Derivatives; Aromatic Phenylacetic Acids and Derivatives and so on.
Physical properties about Cyclohexaneacetic acid are: (1)ACD/LogP: 2.31; (2)ACD/LogD (pH 5.5): 1.53; (3)ACD/LogD (pH 7.4): -0.27; (4)ACD/BCF (pH 5.5): 5.53; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 71.03; (7)ACD/KOC (pH 7.4): 1.14; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.468; (13)Molar Refractivity: 38.56 cm3; (14)Molar Volume: 138.6 cm3; (15)Polarizability: 15.28x10-24cm3; (16)Surface Tension: 38.8 dyne/cm; (17)Flash Point: 123.9 °C; (18)Enthalpy of Vaporization: 53.09 kJ/mol; (19)Boiling Point: 245 °C at 760 mmHg; (20)Vapour Pressure: 0.00961 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylacetic acid . This reaction will need reagent H2. The yield is about 75%.
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Uses of Cyclohexaneacetic acid: it can be used to produce bromo-cyclohexyl-acetic acid. This reaction will need reagent bromine and PBr3.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It has risk of serious damage to the eyes. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC1CCCCC1
(2)InChI: InChI=1/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
(3)InChIKey: LJOODBDWMQKMFB-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
(5)Std. InChIKey: LJOODBDWMQKMFB-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 178mg/kg (178mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00770, |