Basic information
- Name:
2H-Pyran-2-one,tetrahydro-
- Superlist Name:
- delta-Valerolactone
- CAS No.:
542-28-9
- Molecular Structure:
- Formula:
- C5H8O2
- Molecular Weight:
- 100.11
- Synonyms:
- Valericacid, 5-hydroxy-, d-lactone (6CI);1-Oxacyclohexan-2-one;2-Oxotetrahydropyran;5-Hydroxypentanoic acid lactone;5-Hydroxypentanoic acid d-lactone;5-Valerolactone;NSC6247;Pentan-5-olide;Pentanoic acid, 5-hydroxy-, d-lactone;Tetrahydro-2-pyranone;Tetrahydro-2H-pyran-2-one;d-Valerolactone;d-Valeryllactone;
- EINECS:
- 208-807-1
- Density:
- 1.065 g/cm3
- Melting Point:
- -13 °C
- Boiling Point:
- 218 °C at 760 mmHg
- Flash Point:
- 81 °C
- Solubility:
- miscible with water
- Appearance:
- clear colorless to pale yellow liquid
- Hazard Symbols:
Xi- Risk Codes:
- 41
- Safety Description:
- 26-39 Details
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Specification
The IUPAC name of delta-Valerolactone is oxan-2-one. With the CAS registry number 542-28-9, it is also named as Penta-1,5-lactone. The product's categories are Functional Materials; Lactones & Lactides (for High-Performance Polymer Research); Reagent for High-Performance Polymer Research. It is clear colorless to pale yellow liquid which can polymerize easily. Additionally, this chemical should be sealed in the container and stored in the cool and dry place. Keep away from acids and food chemicals.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.2; (4)ACD/LogD (pH 7.4): -0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.54; (8)ACD/KOC (pH 7.4): 18.54; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.44; (13)Molar Refractivity: 24.79 cm3; (14)Molar Volume: 93.9 cm3; (15)Surface Tension: 33.4 dyne/cm; (16)Enthalpy of Vaporization: 45.44 kJ/mol; (17)Vapour Pressure: 0.129 mmHg at 25°C; (18)Tautomer Count: 2; (19)Exact Mass: 100.05243; (20)MonoIsotopic Mass: 100.05243; (21)Topological Polar Surface Area: 26.3; (22)Heavy Atom Count: 7; (23)Complexity: 78.1.
Preparation of delta-Valerolactone: It can be obtained by many methods. Such as: it can be produced by cyclopentanone that is treated by benzoic acid.
Uses of delta-Valerolactone: It is used as raw material in the production of valeric acid derivatives. And it is also used to produce valerolactam and polyester. In addition, it can react with chloromethyl-oxirane to get 2-chloromethyl-1,4,6-trioxa-sπro[4.5]decane. This reaction needs reagents tetrachloromethane and boron fluoride ether adduct.
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When you are using this chemical, please be cautious about it as the following:
It has risk of serious damage to the eyes. 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 eye / face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1OCCCC1
2. InChI:InChI=1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
3. InChIKey:OZJPLYNZGCXSJM-UHFFFAOYAZ