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| CAS No.: | 1560-11-8 |
|---|---|
| Name: | 1-Cyclopentenecarboxylic acid |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C6H8O2 |
| Molecular Weight: | 112.128 |
| Synonyms: | 1-Cyclopentenecarboxylicacid;1-Cyclopentenylcarboxylic acid;Isoaleprolic acid;NSC 44968; |
| Density: | 1.215 g/cm3 |
| Melting Point: | 121-124 °C(lit.) |
| Boiling Point: | 210 °C at 760 mmHg |
| Flash Point: | 101.3 °C |
| Appearance: | White to pale yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 37.30000 |
| LogP: | 1.18130 |
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Specification
The IUPAC name of this chemical is cyclopentene-1-carboxylic acid. With the CAS registry number 1560-11-8, it is also named as Isoaleprolic acid. The product's categories are Blocks; Carboxes; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Cycloalkanes; C6; Carbonyl Compounds; Carboxylic Acids. It is white to pale yellow powder which is soluble in water. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): -1.02; (5)ACD/BCF (pH 5.5): 1.54; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.69; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 28.76 cm3; (14)Molar Volume: 92.2 cm3; (15)Polarizability: 11.4×10-24 cm3; (16)Surface Tension: 51.1 dyne/cm; (17)Enthalpy of Vaporization: 49.18 kJ/mol; (18)Vapour Pressure: 0.0783 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 112.05243; (21)MonoIsotopic Mass: 112.05243; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 8; (24)Complexity: 136.
Preparation of 1-Cyclopentene-1-carboxylicacid: It can be obtained by cyclopent-1-enecarbaldehyde. This reaction needs reagents water and silver oxide.
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Uses of 1-Cyclopentene-1-carboxylicacid: It can react with methanol to get cyclopent-1-enecarboxylic acid methyl ester. This reaction needs reagent conc. H2SO4 by heating. The reaction time is 4.0 hours. The yield is 75%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)/C1=C/CCC1
2. InChI:InChI=1/C6H8O2/c7-6(8)5-3-1-2-4-5/h3H,1-2,4H2,(H,7,8)
3. InChIKey:PYRZPBDTPRQYKG-UHFFFAOYAS
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | intraperitoneal | 250mg/kg (250mg/kg) | Biochemical Pharmacology. Vol. 5, Pg. 108, 1960. |