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| CAS No.: | 4158-86-5 |
|---|---|
| Name: | 2,2-DIMETHYL-1,3-DIOXOLAN-4-ONE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C5H8O3 |
| Molecular Weight: | 116.117 |
| Synonyms: | (1-Hydroxy-1-methylethoxy)acetic acid -lactone; |
| Density: | 1.098 g/cm3 |
| Boiling Point: | 163.5 °C at 760 mmHg |
| Flash Point: | 57.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 35.53000 |
| LogP: | 0.29590 |
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Specification
The 1,3-Dioxolan-4-one,2,2-dimethyl-, with the CAS registry number 4158-86-5, is also known as (1-Hydroxy-1-methylethoxy)acetic acid -lactone. It belongs to the product categories of Heterocyclic Compounds; Heterocycles; Carbonyl Compounds; Lactones; Organic Building Blocks. This chemical's molecular formula is C5H8O3 and molecular weight is 116.1152. What's more, its systematic name is 2,2-Dimethyl-1,3-dioxolan-4-one.
Physical properties about 1,3-Dioxolan-4-one,2,2-dimethyl- are: (1)ACD/LogP: -0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): -0.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8; (8)ACD/KOC (pH 7.4): 8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 26.49 cm3; (15)Molar Volume: 105.7 cm3; (16)Polarizability: 10.5×10-24 cm3; (17)Surface Tension: 27.7 dyne/cm; (18)Density: 1.098 g/cm3; (19)Flash Point: 57.4 °C; (20)Enthalpy of Vaporization: 40 kJ/mol; (21)Boiling Point: 163.5 °C at 760 mmHg; (22)Vapour Pressure: 2.06 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(OC1)(C)C
(2) InChI: InChI=1/C5H8O3/c1-5(2)7-3-4(6)8-5/h3H2,1-2H3
(3) InChIKey: JKUCOZWILDFXMF-UHFFFAOYAW